!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 Supported species : C Si 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 = 14.375 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -5.929862786624845e-01 -5.929862786627590e-01 2.74447e-13 3.79363e-12 2 -6.075992735276204e-01 -6.075992735279075e-01 2.87104e-13 1.59028e-12 3 -6.774264604657041e-01 -6.774264604647999e-01 9.04166e-13 7.75713e-13 ----------------------------------------------------------------------------------------------------- 2 C 1 -4.836970781529404e-02 -4.836970781562705e-02 3.33011e-13 1.39037e-12 2 9.631507973964734e-02 9.631507973993418e-02 2.86840e-13 2.16994e-12 3 -1.025213354361534e+00 -1.025213354361233e+00 3.01092e-13 8.33009e-11 * ----------------------------------------------------------------------------------------------------- 3 C 1 1.140194148617729e-01 1.140194148618840e-01 1.11106e-13 3.71317e-12 2 -9.925713416602623e-01 -9.925713416620171e-01 1.75482e-12 6.80267e-12 3 2.497592722275388e-02 2.497592722399066e-02 1.23678e-12 6.16132e-13 ----------------------------------------------------------------------------------------------------- 4 C 1 -9.984310926053708e-01 -9.984310926043446e-01 1.02618e-12 1.31917e-12 2 1.469841683393609e-01 1.469841683400989e-01 7.37993e-13 1.07536e-12 3 1.783421723000783e-01 1.783421722997018e-01 3.76449e-13 1.83803e-12 ----------------------------------------------------------------------------------------------------- 5 C 1 1.613357245556254e-01 1.613357245552603e-01 3.65180e-13 6.96027e-13 2 -8.778828621026349e-01 -8.778828621026853e-01 5.04041e-14 1.05256e-11 3 -7.362830474701236e-01 -7.362830474684516e-01 1.67200e-12 1.78879e-12 ----------------------------------------------------------------------------------------------------- 6 C 1 7.826724781738678e-01 7.826724781744167e-01 5.48894e-13 3.11651e-12 2 -7.788166625326701e-02 -7.788166625276360e-02 5.03403e-13 1.41584e-12 3 -8.355891587294104e-01 -8.355891587291394e-01 2.71005e-13 1.45022e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 8.511770822528253e-01 8.511770822523094e-01 5.15921e-13 5.69544e-13 2 -9.480550935420535e-01 -9.480550935416220e-01 4.31544e-13 1.47937e-12 3 -2.689631212597637e-01 -2.689631212593528e-01 4.10949e-13 1.19021e-12 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.705815258433819e-01 -1.705815258439772e-01 5.95302e-13 9.37445e-13 2 -1.683191737231212e-01 -1.683191737224997e-01 6.21503e-13 1.41709e-12 3 -4.096589335501499e-03 -4.096589335396253e-03 1.05247e-13 2.38632e-12 ----------------------------------------------------------------------------------------------------- 9 C 1 -7.572513687966604e-01 -7.572513687969578e-01 2.97318e-13 2.05091e-12 2 -8.212894650121105e-02 -8.212894650159355e-02 3.82500e-13 4.60187e-13 3 -9.303823183755624e-01 -9.303823183741644e-01 1.39799e-12 1.45661e-12 ----------------------------------------------------------------------------------------------------- 10 C 1 -4.202560583943526e-03 -4.202560584107478e-03 1.63951e-13 2.18220e-12 2 8.867941497290124e-01 8.867941497289253e-01 8.70415e-14 8.80551e-12 3 -9.635024337605165e-01 -9.635024337580144e-01 2.50211e-12 3.40238e-11 * ----------------------------------------------------------------------------------------------------- 11 C 1 -1.720206197370514e-01 -1.720206197368671e-01 1.84297e-13 1.28006e-12 2 -2.239387300637181e-01 -2.239387300638233e-01 1.05249e-13 2.42337e-12 3 5.928258726993643e-02 5.928258726978339e-02 1.53044e-13 5.01837e-12 ----------------------------------------------------------------------------------------------------- 12 C 1 -8.607662912041014e-01 -8.607662912042044e-01 1.03029e-13 8.79297e-13 2 8.797132912726202e-01 8.797132912730905e-01 4.70290e-13 1.46838e-12 3 1.280733795377131e-01 1.280733795381162e-01 4.03094e-13 1.80775e-12 ----------------------------------------------------------------------------------------------------- 13 C 1 1.910534307821694e-02 1.910534307734563e-02 8.71313e-13 3.19822e-12 2 -5.655882528860967e-02 -5.655882528923923e-02 6.29559e-13 4.47209e-12 3 -1.259734091192124e+00 -1.259734091193359e+00 1.23501e-12 4.80060e-12 ----------------------------------------------------------------------------------------------------- 14 C 1 5.626676404130708e-01 5.626676404135929e-01 5.22027e-13 3.24085e-12 2 5.721132007965812e-01 5.721132007963676e-01 2.13607e-13 2.06213e-12 3 -5.106190798665848e-01 -5.106190798669624e-01 3.77587e-13 2.34557e-12 ----------------------------------------------------------------------------------------------------- 15 C 1 1.212904217398031e+00 1.212904217398275e+00 2.44027e-13 1.14619e-12 2 3.580075324605808e-02 3.580075324584789e-02 2.10193e-13 1.73766e-12 3 -8.591774732260704e-02 -8.591774732337187e-02 7.64833e-13 4.49887e-12 ----------------------------------------------------------------------------------------------------- 16 C 1 1.856785871102888e-01 1.856785871102901e-01 1.30451e-15 3.14390e-12 2 1.264668076211679e+00 1.264668076211207e+00 4.71845e-13 3.39240e-12 3 1.054329401653891e-01 1.054329401665020e-01 1.11293e-12 4.96550e-11 * ----------------------------------------------------------------------------------------------------- 17 C 1 -8.573125561960102e-01 -8.573125561956636e-01 3.46612e-13 3.21309e-11 * 2 -6.899917723571443e-01 -6.899917723570912e-01 5.30687e-14 5.51337e-13 3 3.981301446505880e-03 3.981301446905924e-03 4.00044e-13 1.37844e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 -1.132554046728186e-01 -1.132554046725896e-01 2.29011e-13 3.81288e-12 2 1.111561375129194e-01 1.111561375145406e-01 1.62129e-12 6.41009e-12 3 -1.409232737640403e-02 -1.409232737641971e-02 1.56715e-14 1.39309e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 8.213323645256362e-02 8.213323645263654e-02 7.29139e-14 7.94670e-12 2 -8.287581159543628e-01 -8.287581159541676e-01 1.95177e-13 9.95648e-13 3 7.959750029448061e-01 7.959750029450539e-01 2.47802e-13 1.00164e-12 ----------------------------------------------------------------------------------------------------- 20 C 1 -7.366100436342888e-01 -7.366100436342792e-01 9.65894e-15 7.49290e-13 2 1.265805714939436e-01 1.265805714932085e-01 7.35106e-13 3.31010e-12 3 6.892067096334153e-01 6.892067096331697e-01 2.45692e-13 4.64384e-12 ----------------------------------------------------------------------------------------------------- 21 C 1 -7.984464707681138e-02 -7.984464707644705e-02 3.64334e-13 1.66640e-11 * 2 -1.035001807314797e+00 -1.035001807315359e+00 5.61329e-13 7.39586e-12 3 1.585483227773189e-01 1.585483227775440e-01 2.25070e-13 4.16037e-12 ----------------------------------------------------------------------------------------------------- 22 C 1 1.055194474158167e+00 1.055194474157570e+00 5.96412e-13 9.19220e-12 2 1.220388818436957e-01 1.220388818441057e-01 4.09964e-13 2.23318e-11 * 3 2.131959973546497e-01 2.131959973551330e-01 4.83308e-13 2.05908e-12 ----------------------------------------------------------------------------------------------------- 23 C 1 4.539194259721547e-01 4.539194259728111e-01 6.56364e-13 4.04438e-12 2 -4.860601377139624e-01 -4.860601377136172e-01 3.45168e-13 1.77269e-12 3 5.624104210093698e-01 5.624104210095277e-01 1.57874e-13 1.64990e-12 ----------------------------------------------------------------------------------------------------- 24 C 1 1.309190226155088e-02 1.309190226247863e-02 9.27746e-13 3.53196e-12 2 -1.043232345388284e-01 -1.043232345387406e-01 8.77493e-14 4.75790e-12 3 9.900790627869823e-01 9.900790627859275e-01 1.05482e-12 4.29856e-12 ----------------------------------------------------------------------------------------------------- 25 C 1 -1.056150946144228e+00 -1.056150946144652e+00 4.24771e-13 2.37188e-12 2 -1.716234989064947e-01 -1.716234989061626e-01 3.32068e-13 2.60475e-12 3 3.734554386822897e-02 3.734554386856569e-02 3.36717e-13 1.77212e-12 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.394861867068675e-01 -1.394861867072733e-01 4.05787e-13 4.67706e-12 2 1.181375836925719e+00 1.181375836925043e+00 6.76570e-13 6.24856e-12 3 -1.781163833499800e-01 -1.781163833436083e-01 6.37174e-12 7.13092e-11 * ----------------------------------------------------------------------------------------------------- 27 C 1 1.039091427055255e-02 1.039091426834873e-02 2.20382e-12 6.49400e-12 2 -3.394052342344154e-01 -3.394052342348927e-01 4.77340e-13 1.39549e-12 3 1.033958898655545e+00 1.033958898657148e+00 1.60316e-12 2.28839e-12 ----------------------------------------------------------------------------------------------------- 28 C 1 -7.435654534052616e-01 -7.435654534049763e-01 2.85327e-13 3.75611e-12 2 6.596426880128944e-01 6.596426880132124e-01 3.17968e-13 1.08524e-12 3 5.592181226175699e-01 5.592181226176469e-01 7.70495e-14 1.21547e-12 ----------------------------------------------------------------------------------------------------- 29 C 1 -5.003792101559817e-02 -5.003792101574811e-02 1.49936e-13 2.52835e-12 2 -1.406885556259422e-01 -1.406885556275372e-01 1.59506e-12 5.78793e-12 3 1.478413848435877e-01 1.478413848444220e-01 8.34360e-13 1.05566e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 7.833093320491447e-01 7.833093320485514e-01 5.93303e-13 5.36926e-12 2 8.980068278476440e-01 8.980068278478800e-01 2.36033e-13 9.31200e-12 3 7.023141789084703e-02 7.023141789100397e-02 1.56944e-13 3.26997e-12 ----------------------------------------------------------------------------------------------------- 31 C 1 8.777934581298287e-01 8.777934581324247e-01 2.59603e-12 4.70624e-12 2 -1.132784913313861e-02 -1.132784913359139e-02 4.52773e-13 4.40594e-12 3 8.290138363702200e-01 8.290138363704919e-01 2.71894e-13 2.02693e-12 ----------------------------------------------------------------------------------------------------- 32 C 1 2.154793729625114e-01 2.154793729625907e-01 7.92699e-14 2.22677e-12 2 8.609264554698075e-01 8.609264554699025e-01 9.50351e-14 6.31939e-13 3 9.028230841708980e-01 9.028230841681176e-01 2.78033e-12 3.18032e-11 * ----------------------------------------------------------------------------------------------------- * 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 = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 2.12091e-10 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 = Si | a0 = 14.375 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -5.494962554414055e-01 -5.494962554409148e-01 4.90608e-13 9.05276e-13 2 -4.911721155545177e-01 -4.911721155546861e-01 1.68365e-13 1.10112e-12 3 -4.618428890635765e-01 -4.618428890656410e-01 2.06446e-12 1.41664e-13 ----------------------------------------------------------------------------------------------------- 2 Si 1 -1.260741862133364e-01 -1.260741862133321e-01 4.24660e-15 8.13016e-13 2 9.303652051690037e-03 9.303652051859896e-03 1.69859e-13 2.86350e-12 3 -1.090649663017262e+00 -1.090649663017460e+00 1.98064e-13 1.56675e-12 ----------------------------------------------------------------------------------------------------- 3 Si 1 -7.017580212846516e-02 -7.017580212848189e-02 1.67227e-14 1.70867e-12 2 -1.072963391765379e+00 -1.072963391765607e+00 2.28262e-13 1.69265e-12 3 1.456376684905888e-01 1.456376684905252e-01 6.35325e-14 1.43910e-12 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.077084893554253e+00 -1.077084893554314e+00 6.15064e-14 2.08944e-12 2 -6.510157566263761e-02 -6.510157566248063e-02 1.56972e-13 4.97442e-12 3 -3.498521963078038e-03 -3.498521956477780e-03 6.60026e-12 1.25944e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 3.072906139070587e-02 3.072906139055855e-02 1.47316e-13 1.33393e-13 2 -8.579432915117174e-01 -8.579432915119986e-01 2.81108e-13 1.55065e-12 3 -8.853937284743632e-01 -8.853937284743212e-01 4.19664e-14 1.62603e-12 ----------------------------------------------------------------------------------------------------- 6 Si 1 8.434518518950543e-01 8.434518518945230e-01 5.31353e-13 4.93716e-13 2 1.367174817010803e-01 1.367174817012335e-01 1.53155e-13 2.20418e-12 3 -9.514323669637100e-01 -9.514323669632363e-01 4.73732e-13 3.49387e-12 ----------------------------------------------------------------------------------------------------- 7 Si 1 8.401369507599648e-01 8.401369507599677e-01 2.99760e-15 1.16074e-12 2 -1.008517718455481e+00 -1.008517718455496e+00 1.50990e-14 7.07434e-12 3 6.241388323835306e-02 6.241388323877652e-02 4.23460e-13 2.42977e-12 ----------------------------------------------------------------------------------------------------- 8 Si 1 -6.732198154585500e-02 -6.732198154569034e-02 1.64660e-13 2.69453e-12 2 2.343145300073118e-02 2.343145299990714e-02 8.24046e-13 3.33066e-12 3 6.699029967802664e-02 6.699029967803528e-02 8.64586e-15 1.99710e-12 ----------------------------------------------------------------------------------------------------- 9 Si 1 -7.090291423665084e-01 -7.090291423670212e-01 5.12812e-13 2.09921e-12 2 1.179529206023380e-01 1.179529206021992e-01 1.38792e-13 2.83358e-12 3 -6.497680287258589e-01 -6.497680287257486e-01 1.10356e-13 1.33615e-12 ----------------------------------------------------------------------------------------------------- 10 Si 1 -3.203716004055501e-02 -3.203716004108038e-02 5.25371e-13 1.58881e-12 2 6.227159084508156e-01 6.227159084492186e-01 1.59694e-12 9.55414e-12 3 -6.145208099192019e-01 -6.145208099191480e-01 5.38458e-14 1.97276e-12 ----------------------------------------------------------------------------------------------------- 11 Si 1 -1.292842408911300e-01 -1.292842408908866e-01 2.43416e-13 1.62023e-12 2 2.649638073801661e-01 2.649638073800896e-01 7.64944e-14 3.09180e-12 3 -2.181374512848296e-01 -2.181374512844294e-01 4.00291e-13 1.12746e-12 ----------------------------------------------------------------------------------------------------- 12 Si 1 -6.694431065216777e-01 -6.694431065216732e-01 4.55191e-15 4.50455e-11 * 2 6.020021851324706e-01 6.020021851346092e-01 2.13862e-12 5.50588e-11 * 3 -7.231740077931152e-02 -7.231740077876166e-02 5.49866e-13 6.66855e-13 ----------------------------------------------------------------------------------------------------- 13 Si 1 1.527213832419270e-01 1.527213832412091e-01 7.17870e-13 1.33102e-12 2 2.293892259362056e-01 2.293892259361358e-01 6.97498e-14 1.74194e-13 3 -9.624239994019030e-01 -9.624239994017655e-01 1.37557e-13 3.18967e-13 ----------------------------------------------------------------------------------------------------- 14 Si 1 4.170134962309824e-01 4.170134962303749e-01 6.07459e-13 2.71505e-13 2 3.861671174562580e-01 3.861671174560939e-01 1.64091e-13 7.21867e-13 3 -4.198552261790713e-01 -4.198552261782731e-01 7.98195e-13 4.76968e-12 ----------------------------------------------------------------------------------------------------- 15 Si 1 9.921891943391616e-01 9.921891943393875e-01 2.25819e-13 3.38849e-11 * 2 2.370229583465991e-01 2.370229583474998e-01 9.00696e-13 1.48409e-12 3 -1.458108531389204e-01 -1.458108531392358e-01 3.15442e-13 3.41005e-12 ----------------------------------------------------------------------------------------------------- 16 Si 1 5.855567597123787e-02 5.855567597073307e-02 5.04798e-13 4.56145e-12 2 9.712048956055778e-01 9.712048956052982e-01 2.79554e-13 1.51867e-12 3 -2.102524427983084e-01 -2.102524427974160e-01 8.92397e-13 1.74705e-11 * ----------------------------------------------------------------------------------------------------- 17 Si 1 -7.552698816790699e-01 -7.552698816795299e-01 4.59965e-13 5.07150e-13 2 -8.201113244709046e-01 -8.201113244702034e-01 7.01217e-13 1.09224e-12 3 -4.750613158603589e-02 -4.750613158842965e-02 2.39375e-12 2.18881e-11 * ----------------------------------------------------------------------------------------------------- 18 Si 1 1.614059128985768e-02 1.614059129031783e-02 4.60153e-13 1.05237e-12 2 -1.716323350005021e-01 -1.716323350021332e-01 1.63106e-12 1.96473e-12 3 -3.220785143221765e-02 -3.220785143237683e-02 1.59185e-13 2.16429e-12 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.169800362678380e-01 -1.169800362678918e-01 5.37903e-14 6.25638e-13 2 -8.024451553998972e-01 -8.024451553993687e-01 5.28577e-13 2.80687e-12 3 8.797053711783273e-01 8.797053711782331e-01 9.41469e-14 4.73876e-12 ----------------------------------------------------------------------------------------------------- 20 Si 1 -7.648424394623181e-01 -7.648424394610280e-01 1.29008e-12 4.65494e-12 2 -8.159089139717848e-02 -8.159089139571656e-02 1.46193e-12 7.25843e-12 3 7.983867150132328e-01 7.983867150115356e-01 1.69720e-12 3.66956e-11 * ----------------------------------------------------------------------------------------------------- 21 Si 1 -7.845953228829580e-02 -7.845953228820708e-02 8.87207e-14 1.52291e-12 2 -1.031820541796128e+00 -1.031820541796322e+00 1.94289e-13 1.27920e-12 3 -1.860791124567942e-01 -1.860791124568399e-01 4.57689e-14 2.54810e-12 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.011205839539225e+00 1.011205839537765e+00 1.45994e-12 5.48472e-12 2 3.197797447287801e-02 3.197797447370816e-02 8.30148e-13 3.79185e-12 3 1.644820165507946e-01 1.644820165509028e-01 1.08219e-13 4.55849e-12 ----------------------------------------------------------------------------------------------------- 23 Si 1 6.850608091808846e-01 6.850608091805490e-01 3.35620e-13 7.24310e-13 2 -5.701782857110191e-01 -5.701782857112374e-01 2.18270e-13 8.42659e-13 3 6.697743050608530e-01 6.697743050615023e-01 6.49258e-13 1.38212e-12 ----------------------------------------------------------------------------------------------------- 24 Si 1 5.033228891729741e-02 5.033228891679976e-02 4.97644e-13 6.38956e-12 2 -4.631683994239547e-02 -4.631683994255394e-02 1.58477e-13 3.98572e-11 * 3 1.023900243238703e+00 1.023900243238972e+00 2.69118e-13 9.18465e-12 ----------------------------------------------------------------------------------------------------- 25 Si 1 -1.129309020110120e+00 -1.129309020109801e+00 3.19300e-13 2.19291e-12 2 1.185300789976219e-01 1.185300789977705e-01 1.48617e-13 2.32268e-12 3 -1.056439100341116e-01 -1.056439100344948e-01 3.83277e-13 7.01914e-12 ----------------------------------------------------------------------------------------------------- 26 Si 1 4.568067380921925e-02 4.568067380843708e-02 7.82173e-13 1.14304e-12 2 1.005889828419978e+00 1.005889828419509e+00 4.68514e-13 5.12257e-13 3 -2.443115366970616e-03 -2.443115366925258e-03 4.53587e-14 6.48986e-12 ----------------------------------------------------------------------------------------------------- 27 Si 1 2.959502590108209e-02 2.959502590112696e-02 4.48634e-14 2.21458e-12 2 1.477006974874081e-01 1.477006974876853e-01 2.77195e-13 2.34679e-12 3 1.095853214397565e+00 1.095853214398035e+00 4.69624e-13 9.11715e-13 ----------------------------------------------------------------------------------------------------- 28 Si 1 -5.866417174230838e-01 -5.866417174229615e-01 1.22347e-13 2.37088e-12 2 5.680667744386593e-01 5.680667744385530e-01 1.06248e-13 5.67901e-12 3 6.130858064771962e-01 6.130858064767424e-01 4.53859e-13 3.22953e-12 ----------------------------------------------------------------------------------------------------- 29 Si 1 1.052628589380271e-01 1.052628589380509e-01 2.37865e-14 5.07659e-12 2 5.030877849589138e-02 5.030877849544231e-02 4.49071e-13 2.03627e-12 3 1.556608573262897e-01 1.556608573263659e-01 7.62168e-14 6.22821e-12 ----------------------------------------------------------------------------------------------------- 30 Si 1 8.212826714139793e-01 8.212826714146263e-01 6.47038e-13 1.93812e-12 2 7.564031871284822e-01 7.564031871288908e-01 4.08562e-13 1.56242e-12 3 -4.492882515414048e-03 -4.492882515253880e-03 1.60168e-13 2.79744e-11 * ----------------------------------------------------------------------------------------------------- 31 Si 1 8.025407616524189e-01 8.025407616507252e-01 1.69376e-12 1.05052e-11 2 6.767724903076813e-02 6.767724903069407e-02 7.40658e-14 5.25011e-13 3 6.298294093758774e-01 6.298294093757674e-01 1.10023e-13 4.36484e-12 ----------------------------------------------------------------------------------------------------- 32 Si 1 -4.044973853711417e-02 -4.044973853663614e-02 4.78034e-13 1.87360e-12 2 6.723672925321381e-01 6.723672925316049e-01 5.33240e-13 1.27798e-12 3 7.585565950751317e-01 7.585565950739535e-01 1.17828e-12 4.30662e-11 * ----------------------------------------------------------------------------------------------------- * 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 = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 1.88658e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = C Si | a0 = 14.375 | (Configuration in file "config-CSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 5.595084648454447e-01 5.595084648454354e-01 9.32587e-15 1.16462e-13 2 6.241546024369385e-02 6.241546024402090e-02 3.27051e-13 3.61537e-13 3 7.565368854120105e-02 7.565368854146423e-02 2.63178e-13 8.41271e-13 ----------------------------------------------------------------------------------------------------- 2 C 1 -2.934391867202191e-02 -2.934391867206364e-02 4.17305e-14 1.04708e-13 2 9.796697814057451e-02 9.796697814051999e-02 5.45120e-14 6.07167e-13 3 -2.183244581970496e-01 -2.183244581970474e-01 2.24820e-15 3.78531e-13 ----------------------------------------------------------------------------------------------------- 3 C 1 4.896530337149794e-01 4.896530337149321e-01 4.72955e-14 4.20164e-13 2 -2.801552684065745e-01 -2.801552684066079e-01 3.34732e-14 7.25420e-13 3 -4.990073498295541e-01 -4.990073498298185e-01 2.64400e-13 4.53471e-13 ----------------------------------------------------------------------------------------------------- 4 Si 1 1.177066481365280e+00 1.177066481365131e+00 1.49436e-13 8.74634e-13 2 -6.395916199290799e-01 -6.395916199290944e-01 1.45439e-14 2.79443e-13 3 4.049318637650534e-01 4.049318637653801e-01 3.26739e-13 4.21052e-13 ----------------------------------------------------------------------------------------------------- 5 Si 1 -5.996122830147546e-01 -5.996122830147843e-01 2.97540e-14 4.35207e-13 2 2.174963078473602e-01 2.174963078473167e-01 4.35207e-14 3.74284e-13 3 -1.670595465191897e-01 -1.670595465191492e-01 4.04399e-14 1.19821e-13 ----------------------------------------------------------------------------------------------------- 6 C 1 -9.091149159987122e-01 -9.091149159984915e-01 2.20712e-13 1.74305e-13 2 -7.094499526223894e-01 -7.094499526225165e-01 1.27121e-13 9.14824e-13 3 1.149111122242840e-01 1.149111122241646e-01 1.19404e-13 1.16922e-12 ----------------------------------------------------------------------------------------------------- 7 Si 1 6.364976310265902e-01 6.364976310263262e-01 2.64011e-13 4.31644e-12 * 2 4.017016363169266e-01 4.017016363170020e-01 7.53841e-14 7.12763e-14 3 -4.120775297334789e-02 -4.120775297368954e-02 3.41650e-13 1.23867e-12 ----------------------------------------------------------------------------------------------------- 8 Si 1 -3.959217720897019e-01 -3.959217720894636e-01 2.38254e-13 6.24223e-13 2 4.125324230583572e-01 4.125324230583894e-01 3.21410e-14 6.83675e-13 3 3.298656820237583e-02 3.298656820223572e-02 1.40110e-13 1.26073e-13 ----------------------------------------------------------------------------------------------------- 9 Si 1 3.255724249946807e-01 3.255724249943641e-01 3.16580e-13 9.46909e-13 2 1.229007613004718e-01 1.229007613004880e-01 1.62231e-14 1.91837e-12 3 1.829203031642049e-01 1.829203031640623e-01 1.42553e-13 3.13888e-13 ----------------------------------------------------------------------------------------------------- 10 Si 1 -7.921062782009206e-02 -7.921062781990240e-02 1.89654e-13 4.05606e-13 2 1.199531710976315e-01 1.199531710976875e-01 5.59830e-14 1.61593e-13 3 7.563634879860237e-01 7.563634879860164e-01 7.32747e-15 2.28084e-12 ----------------------------------------------------------------------------------------------------- 11 C 1 1.819722898186855e-01 1.819722898185501e-01 1.35475e-13 8.58480e-14 2 -5.185163270411050e-02 -5.185163270389022e-02 2.20282e-13 7.85177e-13 3 -5.934361806087807e-02 -5.934361806056284e-02 3.15227e-13 2.91403e-11 * ----------------------------------------------------------------------------------------------------- 12 C 1 1.668016564474872e-01 1.668016564474895e-01 2.27596e-15 2.84939e-13 2 -3.319325271151050e-01 -3.319325271148642e-01 2.40807e-13 3.63543e-13 3 1.400366922840530e-01 1.400366922838270e-01 2.26097e-13 6.65717e-13 ----------------------------------------------------------------------------------------------------- 13 Si 1 -1.149445933795221e-01 -1.149445933796845e-01 1.62342e-13 4.42368e-13 2 -4.431220716894926e-01 -4.431220716893202e-01 1.72418e-13 3.68428e-13 3 5.048563490753131e-01 5.048563490753756e-01 6.25056e-14 9.93317e-13 ----------------------------------------------------------------------------------------------------- 14 Si 1 5.063871989469931e-02 5.063871989456962e-02 1.29695e-13 5.92561e-13 2 -1.921620548163588e-02 -1.921620548160990e-02 2.59862e-14 3.16129e-13 3 4.717731459940294e-01 4.717731459942827e-01 2.53297e-13 3.51086e-11 * ----------------------------------------------------------------------------------------------------- 15 C 1 -5.636105506638954e-01 -5.636105506638703e-01 2.50910e-14 1.23615e-10 * 2 1.988374899610897e-01 1.988374899610875e-01 2.19269e-15 1.00944e-12 3 -3.339808307487331e-01 -3.339808307488889e-01 1.55820e-13 3.15248e-13 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.832898728851464e-01 -4.832898728851536e-01 7.16094e-15 1.14253e-12 2 -6.050858602151432e-03 -6.050858602152633e-03 1.20130e-15 3.14075e-13 3 -3.695991017306002e-01 -3.695991017307192e-01 1.19016e-13 1.30784e-13 ----------------------------------------------------------------------------------------------------- 17 C 1 -8.175438089345771e-01 -8.175438089346534e-01 7.62723e-14 6.79456e-13 2 -3.389543157688530e-01 -3.389543157696207e-01 7.67719e-13 1.20204e-12 3 -5.647209763412765e-01 -5.647209763413489e-01 7.23865e-14 1.62703e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 5.762109646998889e-01 5.762109646997506e-01 1.38223e-13 2.28040e-13 2 5.995374947547646e-01 5.995374947549773e-01 2.12719e-13 9.21596e-13 3 -9.574432244641482e-01 -9.574432244641797e-01 3.15303e-14 2.46358e-13 ----------------------------------------------------------------------------------------------------- 19 C 1 5.753517757985327e-01 5.753517757988917e-01 3.59046e-13 1.12954e-12 2 -8.795832876374092e-01 -8.795832876375247e-01 1.15463e-13 4.17444e-14 3 2.946865350131230e-01 2.946865350131965e-01 7.34413e-14 4.62463e-13 ----------------------------------------------------------------------------------------------------- 20 C 1 -8.316865666825494e-01 -8.316865666826615e-01 1.12133e-13 9.53682e-14 2 4.709271364118587e-01 4.709271364122189e-01 3.60212e-13 2.56350e-13 3 3.964370246198221e-01 3.964370246198297e-01 7.66054e-15 9.73666e-13 ----------------------------------------------------------------------------------------------------- 21 Si 1 -1.066240910378706e+00 -1.066240910378684e+00 2.19824e-14 2.09388e-13 2 6.304313680537844e-01 6.304313680534840e-01 3.00426e-13 1.18405e-12 3 4.447954744829181e-01 4.447954744830151e-01 9.70335e-14 7.33358e-13 ----------------------------------------------------------------------------------------------------- 22 C 1 -4.359624035493853e-01 -4.359624035493913e-01 6.05072e-15 1.34781e-13 2 -4.767846336224661e-01 -4.767846336224795e-01 1.33782e-14 8.40383e-13 3 1.411446375263850e-01 1.411446375262249e-01 1.60066e-13 2.28956e-13 ----------------------------------------------------------------------------------------------------- 23 Si 1 1.645173797554492e-02 1.645173797544651e-02 9.84074e-14 5.35221e-13 2 4.462569437627368e-01 4.462569437627366e-01 2.22045e-16 3.27016e-13 3 -2.130548462641467e-02 -2.130548462591210e-02 5.02567e-13 3.11682e-12 ----------------------------------------------------------------------------------------------------- 24 C 1 1.148032841415670e+00 1.148032841415648e+00 2.24265e-14 6.29496e-13 2 1.673863558391582e-01 1.673863558393167e-01 1.58429e-13 1.14542e-12 3 8.526176921383659e-02 8.526176921394495e-02 1.08358e-13 4.71304e-13 ----------------------------------------------------------------------------------------------------- 25 Si 1 3.938061785877899e-01 3.938061785876315e-01 1.58429e-13 4.57745e-13 2 -3.295107712792251e-01 -3.295107712794653e-01 2.40197e-13 1.25383e-12 3 -7.994668251798159e-02 -7.994668251816503e-02 1.83437e-13 9.26523e-13 ----------------------------------------------------------------------------------------------------- 26 Si 1 5.464321878464320e-01 5.464321878464831e-01 5.10703e-14 1.79923e-12 2 7.660756671657598e-02 7.660756671667304e-02 9.70612e-14 4.72761e-13 3 -5.314314001643627e-01 -5.314314001644252e-01 6.25056e-14 2.48079e-12 ----------------------------------------------------------------------------------------------------- 27 C 1 -5.073034438845184e-01 -5.073034438849284e-01 4.10005e-13 1.03462e-12 2 1.281002492845589e+00 1.281002492845427e+00 1.61871e-13 2.56684e-13 3 -6.737646695723520e-01 -6.737646695734475e-01 1.09546e-12 1.94592e-11 * ----------------------------------------------------------------------------------------------------- 28 Si 1 2.384625057554196e-02 2.384625057560679e-02 6.48301e-14 1.38923e-12 2 -3.056509431338400e-02 -3.056509431333648e-02 4.75245e-14 2.75953e-13 3 4.687171372809066e-01 4.687171372809225e-01 1.58207e-14 3.28626e-13 ----------------------------------------------------------------------------------------------------- 29 Si 1 2.211483276170498e-01 2.211483276170587e-01 8.85403e-15 3.59407e-13 2 -3.266419598447090e-02 -3.266419598447098e-02 7.63278e-17 1.36110e-12 3 3.246874568903294e-02 3.246874568903617e-02 3.23352e-15 6.43263e-13 ----------------------------------------------------------------------------------------------------- 30 C 1 2.263809103463539e-01 2.263809103464610e-01 1.07109e-13 7.50427e-13 2 -4.058936828493644e-01 -4.058936828494052e-01 4.08562e-14 1.91125e-13 3 3.770166862816382e-01 3.770166862817746e-01 1.36446e-13 6.46594e-13 ----------------------------------------------------------------------------------------------------- 31 Si 1 -3.463160852322075e-01 -3.463160852321233e-01 8.42104e-14 3.88967e-13 2 7.029380767814208e-02 7.029380767803635e-02 1.05735e-13 1.22465e-12 3 -3.305387624650936e-01 -3.305387624651557e-01 6.21170e-14 1.24442e-11 * ----------------------------------------------------------------------------------------------------- 32 C 1 -1.352701237848623e-01 -1.352701237848760e-01 1.36835e-14 7.47188e-12 * 2 -4.009212760230032e-01 -4.009212760230445e-01 4.13003e-14 3.93574e-13 3 -7.728736313321904e-02 -7.728736313314240e-02 7.66470e-14 2.46483e-13 ----------------------------------------------------------------------------------------------------- * 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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 2.35886e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.88658e-09 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.88658e-09 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.