!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 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 = 2.916140556335449 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.166112451509643e+01 1.213440334385489e+01 4.73279e-01 1.39102e+01 * 2 8.660208834630351e+00 7.684670637733933e+00 9.75538e-01 1.89332e+00 * 3 4.204432116775370e+00 6.559746625156460e+00 2.35531e+00 2.37106e+00 * ----------------------------------------------------------------------------------------------------- 2 C 1 7.762851090338267e-01 1.779336640088911e+00 1.00305e+00 1.41470e+00 * 2 -1.511772658475335e+00 -3.093960190327433e+00 1.58219e+00 3.64491e-01 * 3 -3.810899391384527e+00 6.429256659749413e+00 1.02402e+01 8.28391e+01 * ----------------------------------------------------------------------------------------------------- 3 C 1 2.380871954085246e+00 -3.390365682491580e+00 5.77124e+00 2.18011e-01 * 2 5.684916288624051e-01 3.678938760924872e+00 3.11045e+00 5.64759e+01 * 3 -6.466856470923600e+00 -6.244972456167099e+00 2.21884e-01 1.83672e-01 * ----------------------------------------------------------------------------------------------------- 4 C 1 -2.743869904502880e+00 4.489800195718682e+00 7.23367e+00 2.63397e-01 * 2 -1.845914025733456e+00 -1.081737022572448e+00 7.64177e-01 2.20359e-01 * 3 4.771210534161532e+00 3.416442141584604e+00 1.35477e+00 1.57104e-01 * ----------------------------------------------------------------------------------------------------- 5 C 1 -1.667637875532590e+00 -4.356367599508708e-01 1.23200e+00 1.83516e+01 * 2 8.202709515134547e+00 3.247345226064212e+00 4.95536e+00 8.22791e-02 * 3 6.389484307671298e+00 3.225356859244485e-01 6.06695e+00 6.33623e-02 * ----------------------------------------------------------------------------------------------------- 6 C 1 -8.372517255541048e+00 -5.493802440395172e+00 2.87871e+00 8.32796e+00 * 2 5.179173277302811e-01 6.844523034856174e-01 1.66535e-01 6.63773e+00 * 3 -8.124994618025065e-01 1.063410742433066e-01 9.18841e-01 5.14609e+00 * ----------------------------------------------------------------------------------------------------- 7 C 1 -7.527316153911425e+00 -6.387906144424033e+00 1.13941e+00 3.68938e+00 * 2 2.221016978281888e+00 2.036559127774570e+00 1.84458e-01 6.69012e-02 * 3 2.371788544855663e+00 4.276236828887128e+00 1.90445e+00 7.83983e-02 * ----------------------------------------------------------------------------------------------------- 8 C 1 -7.514648507403644e+00 -1.314456869124897e+00 6.20019e+00 1.60560e+00 * 2 -3.667496090117218e+00 9.742513708537842e-01 4.64175e+00 4.98877e-03 3 -1.859894852445771e+00 -2.343240399769548e+00 4.83346e-01 2.79933e-02 ----------------------------------------------------------------------------------------------------- 9 C 1 6.938266360002233e+00 3.822723162180776e+00 3.11554e+00 1.03464e-02 2 -5.250707113395574e+00 -2.132309682181988e-02 5.22938e+00 4.85851e-03 3 6.009264231314216e+00 5.691016214135981e+00 3.18248e-01 5.05752e-03 ----------------------------------------------------------------------------------------------------- 10 C 1 3.672470161218786e+00 2.109565616299168e+00 1.56290e+00 1.21531e-03 2 -2.179770065373332e+01 -1.572667524233938e+01 6.07103e+00 8.44070e-04 3 3.621026724684080e+00 4.730453669207622e+00 1.10943e+00 2.25329e-03 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.144418547139036e+00 -9.015918036338381e-01 2.24283e+00 3.06441e-03 2 1.599177524072275e+01 8.036309140716458e+00 7.95547e+00 6.34608e-03 3 -4.617464297636201e+00 7.074004055040509e-01 5.32486e+00 5.98012e-04 ----------------------------------------------------------------------------------------------------- 12 C 1 9.327341337529781e+00 9.270907661623021e+00 5.64337e-02 2.50343e-03 2 -8.458898681352693e+00 -7.252104300143095e+00 1.20679e+00 2.43671e-05 3 -3.739761509890193e+00 -4.557935465820035e+00 8.18174e-01 9.75265e-05 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.803006271434931e+01 -1.308764215918189e+01 4.94242e+00 4.69015e-05 2 -1.215042475429371e+01 -7.882617236760551e+00 4.26781e+00 1.81959e-04 3 -1.588603760250763e+01 -4.692177745986079e+00 1.11939e+01 9.60773e-03 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.027920264053914e+00 -3.314166151306936e+00 2.86246e-01 3.86609e-05 2 -6.814578840397713e+00 -5.196990777865232e+00 1.61759e+00 4.10912e-05 3 3.771906321872220e+00 2.573068668188026e+00 1.19884e+00 4.28212e-05 ----------------------------------------------------------------------------------------------------- 15 C 1 -4.563969821153711e+00 -8.849902325309959e+00 4.28593e+00 8.77403e-05 2 1.259098661590976e+01 1.065498571000716e+01 1.93600e+00 2.56914e-05 3 2.066579298780432e+01 1.052763170920354e+01 1.01382e+01 5.33440e-05 ----------------------------------------------------------------------------------------------------- 16 C 1 1.673092560978706e+01 1.747543586500246e+01 7.44510e-01 1.07521e-04 2 -2.545760246402907e+00 -2.493456008398582e+00 5.23042e-02 5.39937e-05 3 2.846063483586155e+01 1.787756998624672e+01 1.05831e+01 9.79901e-06 ----------------------------------------------------------------------------------------------------- 17 C 1 9.594536904415532e+00 6.914419574031339e+00 2.68012e+00 8.30263e-06 2 3.343602573902943e+00 1.892437261814020e+00 1.45117e+00 3.99446e-06 3 4.991274124001124e-01 1.821372787492263e+00 1.32225e+00 1.89411e-05 ----------------------------------------------------------------------------------------------------- 18 C 1 -2.887054865143333e+00 3.153270676039492e+00 6.04033e+00 8.25449e-07 2 -3.234251033824905e+00 1.426767811793061e+00 4.66102e+00 8.38715e-07 3 -1.256980041826078e+00 -7.501470028204466e-01 5.06833e-01 1.12002e-05 ----------------------------------------------------------------------------------------------------- 19 C 1 -4.545605748486560e+00 -3.715547275246093e+00 8.30058e-01 5.34225e-06 2 1.407911968641891e+00 -1.244136066110378e+00 2.65205e+00 5.64106e-07 3 -3.960158818671965e+00 -3.921174669927393e+00 3.89841e-02 2.92541e-05 ----------------------------------------------------------------------------------------------------- 20 C 1 4.156185539114928e+00 4.080881757982667e+00 7.53038e-02 6.12406e-07 2 4.516660174965960e+00 3.202682373620429e+00 1.31398e+00 3.50391e-07 3 -3.403848312448532e+00 -4.785547295085042e+00 1.38170e+00 7.61316e-08 ----------------------------------------------------------------------------------------------------- 21 C 1 1.606582967128779e+00 6.951380362051020e-01 9.11445e-01 3.01094e-08 2 3.045917406211669e+00 6.492401263776996e+00 3.44648e+00 4.02345e-07 3 -2.072912504385831e+00 -1.660128428468386e+00 4.12784e-01 1.83889e-07 ----------------------------------------------------------------------------------------------------- 22 C 1 -2.751328154220257e+00 -6.549505990579123e+00 3.79818e+00 3.03116e-06 2 1.368636811068633e+01 6.811908853759283e+00 6.87446e+00 2.04601e-07 3 -6.384915605734107e+00 -5.559668426068305e+00 8.25247e-01 2.57329e-07 ----------------------------------------------------------------------------------------------------- 23 C 1 -3.803854930333328e+00 -3.039431225640067e+00 7.64424e-01 7.70084e-08 2 3.680436430793898e+00 1.792976439667772e+00 1.88746e+00 6.31219e-08 3 -3.726391955466008e+00 -2.985977192769304e+00 7.40415e-01 5.98023e-07 ----------------------------------------------------------------------------------------------------- 24 C 1 7.487653480672961e-01 -9.005266607360627e-01 1.64929e+00 4.28899e-08 2 2.650093461488074e+00 -2.389862766833594e-01 2.88908e+00 2.89378e-08 3 -5.470234535365678e+00 -7.198646753363070e+00 1.72841e+00 2.13571e-08 ----------------------------------------------------------------------------------------------------- 25 C 1 -9.477106102562606e-01 -2.063872175501025e+00 1.11616e+00 8.49645e-09 2 7.926790320576620e+00 6.270922879396629e+00 1.65587e+00 2.43975e-07 3 6.861021812660334e+00 4.251788563210591e+00 2.60923e+00 8.27896e-09 ----------------------------------------------------------------------------------------------------- 26 C 1 6.765749204992773e-01 -2.522681670083728e+00 3.19926e+00 8.19737e-09 2 -6.297486748429855e+00 -8.156555333115124e+00 1.85907e+00 9.82494e-09 3 -9.357713351143646e-01 -1.363249896213569e+00 4.27479e-01 1.05199e-08 ----------------------------------------------------------------------------------------------------- 27 C 1 3.947523596232167e+00 -6.376716817539141e-02 4.01129e+00 5.23187e-09 2 6.393375002449596e+00 7.776456095194668e+00 1.38308e+00 6.97420e-09 3 4.278043485615859e+00 7.175320637593938e-01 3.56051e+00 1.46121e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 3.986210922954732e+00 5.956373680724906e+00 1.97016e+00 9.80912e-09 2 -1.056199129853153e+01 -8.548617108874032e+00 2.01337e+00 4.84436e-10 3 -8.508224300719025e+00 -5.353567639621990e+00 3.15466e+00 1.01771e-09 ----------------------------------------------------------------------------------------------------- 29 C 1 1.331299933010415e+01 6.573305454950871e+00 6.73969e+00 1.21373e-09 2 1.421975560627794e+01 9.795919134360380e+00 4.42384e+00 5.87329e-10 3 -6.179104017509180e+00 -4.117229997954713e+00 2.06187e+00 4.32496e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 -8.371839464663623e+00 -7.295627416453978e+00 1.07621e+00 4.22495e-09 2 -9.623777080509079e+00 -6.935703328794332e+00 2.68807e+00 2.41723e-09 3 -5.115320728733769e+00 -2.941449398489685e+00 2.17387e+00 1.20400e-08 ----------------------------------------------------------------------------------------------------- 31 C 1 -5.418971363302839e+00 -2.738601274829308e+00 2.68037e+00 1.57752e-10 2 -3.205174769228722e+00 8.436862715067492e-02 3.28954e+00 2.59141e-10 3 3.707234512501250e+00 2.385209190466463e+00 1.32203e+00 1.53485e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 -4.197938395276466e+00 -2.451095806474672e+00 1.74684e+00 2.01419e-08 2 -1.265808320284091e+01 -1.055367892884036e+01 2.10440e+00 4.78890e-09 3 -1.140369208561284e+01 -1.054980585238310e+01 8.53886e-01 1.21881e-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 = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 2.45245e+02 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 = 4.199018478393555 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.926820263252456e+00 1.881407721696866e+00 4.54125e-02 2.73556e+00 * 2 1.653790662642165e+00 2.247297555969729e+00 5.93507e-01 4.35348e+00 * 3 2.682645458267822e+00 1.001149032137420e+00 1.68150e+00 2.53788e+02 * ----------------------------------------------------------------------------------------------------- 2 Si 1 1.625765179667458e+00 -3.876725871251533e+00 5.50249e+00 9.45569e-01 * 2 4.811927075232443e-01 1.037313951063920e+00 5.56121e-01 1.01480e-01 * 3 2.605478873418756e+00 3.446973971098931e+00 8.41495e-01 4.48144e-02 * ----------------------------------------------------------------------------------------------------- 3 Si 1 -1.274049971346922e+00 -9.324631234330873e-01 3.41587e-01 3.58548e-02 * 2 2.708923765510339e+00 2.710478742208934e+00 1.55498e-03 1.80774e-02 * 3 -1.255559494296779e+00 1.534526374002190e+00 2.79009e+00 8.26088e-03 * ----------------------------------------------------------------------------------------------------- 4 Si 1 3.986013639045034e+00 4.085686432169196e+00 9.96728e-02 1.16315e-03 * 2 -7.414903668542484e-01 6.219827656795819e-01 1.36347e+00 1.32269e-01 * 3 -1.928998654477940e+00 -1.040742375891592e+00 8.88256e-01 5.00257e-02 * ----------------------------------------------------------------------------------------------------- 5 Si 1 -3.497119212029896e-01 1.252780778609840e-01 4.74990e-01 1.08884e-05 * 2 1.802928697651843e+00 2.047492288079071e+00 2.44564e-01 6.03962e-04 * 3 3.454195942897606e+00 2.066054954876778e+00 1.38814e+00 2.65793e-03 * ----------------------------------------------------------------------------------------------------- 6 Si 1 -3.746134483218351e+00 -3.332688784701947e+00 4.13446e-01 7.27575e-05 * 2 -2.081226789256193e-01 4.818289743255042e-03 2.12941e-01 3.53805e-04 * 3 2.155160344878545e+00 2.288160966326366e+00 1.33001e-01 1.32325e-04 * ----------------------------------------------------------------------------------------------------- 7 Si 1 -3.975307157510129e+00 -3.200577615048841e+00 7.74730e-01 1.78106e-06 2 7.611559137998815e-01 1.349988687218686e+00 5.88833e-01 1.24079e-06 3 3.809699827516091e-01 -4.152713186077222e-01 7.96241e-01 3.84598e-05 * ----------------------------------------------------------------------------------------------------- 8 Si 1 -1.573183367827907e+00 1.006470437288036e+00 2.57965e+00 1.10846e-07 2 1.129674698133919e+00 2.091584952439721e+00 9.61910e-01 8.27422e-07 3 -5.446050909470496e-01 5.814436142953531e-01 1.12605e+00 8.18203e-08 ----------------------------------------------------------------------------------------------------- 9 Si 1 1.649566206549010e+00 1.205835282387006e+00 4.43731e-01 4.69639e-09 2 1.030467663687578e+00 1.402159371253994e+00 3.71692e-01 1.10237e-08 3 2.602665780157011e+00 1.684269551389535e+00 9.18396e-01 4.17560e-10 ----------------------------------------------------------------------------------------------------- 10 Si 1 6.351142820712693e-01 -7.724070486217727e-01 1.40752e+00 4.55117e-09 2 -3.944742476131476e+00 -2.519264792645016e+00 1.42548e+00 1.66505e-10 3 2.943675518023868e+00 2.472106431127691e+00 4.71569e-01 4.92014e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -7.325397278449925e-01 -1.196163319476096e+00 4.63624e-01 8.30626e-10 2 2.574988314389350e+00 2.663610341004728e+00 8.86220e-02 2.26745e-10 3 2.093018862001594e-01 -5.328098273276178e-01 7.42112e-01 2.89032e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.856434891809521e+00 1.938604172722345e+00 8.21693e-02 1.39906e-09 2 -2.716617122740910e+00 -2.459296195735510e+00 2.57321e-01 2.09375e-10 3 -1.008479617152624e+00 -8.895811494774555e-01 1.18898e-01 1.11592e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 -6.706134988731922e-01 2.439801140859883e+00 3.11041e+00 4.81159e-03 * 2 6.237681119294937e+00 4.796566959263148e+00 1.44111e+00 8.28573e-10 3 3.168415933274343e+00 4.732085218697823e+00 1.56367e+00 1.39060e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -3.249134911175307e+00 -2.709811774827247e+00 5.39323e-01 1.03969e-09 2 -2.918920024943961e+00 -2.614121657107554e+00 3.04798e-01 2.16036e-11 3 1.221255952539086e+00 1.087443359757427e+00 1.33813e-01 9.80835e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 4.662697766014573e+00 5.016402172066042e-01 4.16106e+00 1.09943e-04 * 2 -1.655512450414754e+00 -1.009728030120985e+00 6.45784e-01 2.27595e-03 * 3 1.076329786585032e+01 5.624129780331422e+00 5.13917e+00 1.06930e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 -6.431584706421707e+00 -4.244810173247579e+00 2.18677e+00 4.56700e-10 2 -4.585082705740513e+00 -4.415016633347261e+00 1.70066e-01 8.74464e-10 3 -4.136561779703445e+00 -2.882970485639741e+00 1.25359e+00 7.86630e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 2.445688138726933e+00 3.252467363755600e+00 8.06779e-01 6.61284e-10 2 1.492368525159137e+00 1.988095121856468e+00 4.95727e-01 2.28882e-10 3 3.520976375516066e-01 -1.209235691423719e-01 4.73021e-01 1.95183e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 2.198761307961408e+00 9.184741869349093e-01 1.28029e+00 5.46602e-10 2 3.493524850538571e+00 1.479440147890624e+00 2.01408e+00 5.24952e-10 3 1.010206173050777e+00 3.025881853883797e+00 2.01568e+00 9.06351e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.084828721548198e+00 -6.069893315874312e-01 4.77839e-01 1.49849e-10 2 1.389284928443419e+00 1.960756255640629e+00 5.71471e-01 1.69781e-10 3 -8.505661503686408e-01 8.049724976398061e-03 8.58616e-01 5.44696e-11 ----------------------------------------------------------------------------------------------------- 20 Si 1 2.106617140468436e+00 1.576656511000456e+00 5.29961e-01 8.03343e-10 2 6.328063316928323e-01 1.100749798840156e-01 5.22731e-01 5.63737e-11 3 -1.950169708155506e+00 -1.857280956205048e+00 9.28888e-02 2.05447e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 2.288438065751597e+00 5.820147508861446e-01 1.70642e+00 7.66469e-10 2 3.187761363313741e+00 4.065545854279056e+00 8.77784e-01 6.37099e-11 3 3.737231278779458e-01 -8.190831223865813e-02 4.55631e-01 6.82743e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 -2.194325820932248e+00 -4.193728314068458e+00 1.99940e+00 2.07985e-10 2 3.623140726736038e+00 2.443907367726772e+00 1.17923e+00 5.72613e-05 * 3 -5.039516176119874e-01 -1.160315951368861e+00 6.56364e-01 6.27913e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -2.720836932384684e+00 -1.505813311294428e+00 1.21502e+00 2.54741e-09 2 2.395675909976803e+00 1.357498956851708e+00 1.03818e+00 6.56710e-11 3 -2.901635288226901e+00 -1.337170527883405e+00 1.56446e+00 1.38070e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 1.399218411011659e+00 -4.533186945727761e-01 1.85254e+00 3.69912e-10 2 -9.955942163364240e-01 -3.049170569789837e+00 2.05358e+00 1.69216e-10 3 -5.206115277431575e+00 -5.987382025334183e+00 7.81267e-01 7.85443e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 2.855328220411116e+00 3.074455120754194e+00 2.19127e-01 2.23920e-10 2 1.357814412370913e-02 -2.871356382475745e-01 3.00714e-01 5.71091e-11 3 1.133900643722443e+00 9.047787143490119e-01 2.29122e-01 1.32174e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.900705747328958e+00 1.448475933384310e+00 4.52230e-01 2.55703e-10 2 -4.998615014644274e+00 -5.324484091322318e+00 3.25869e-01 3.36644e-09 3 9.805856791491953e-01 6.860612990308187e-01 2.94524e-01 2.36325e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.366352161708481e+00 -1.008179892043142e+00 3.58172e-01 1.03573e-10 2 1.635080451166200e-01 -2.079826869676557e-01 3.71491e-01 9.29634e-10 3 -4.663029913144080e+00 -5.645154488378141e+00 9.82125e-01 4.76534e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 1.784300689835473e+00 7.952111630686105e-01 9.89090e-01 4.78438e-11 2 -2.167075831121003e+00 -1.417183583635126e+00 7.49892e-01 3.47082e-11 3 -2.431267683927449e+00 -1.759539716275832e+00 6.71728e-01 3.01672e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 -2.409715971006272e+00 -5.097414892254638e-01 1.89997e+00 1.46509e-10 2 -2.561234457017670e+00 -4.070737102090628e+00 1.50950e+00 2.32099e-09 3 -4.519612019599490e+00 -4.924583613391208e+00 4.04972e-01 2.15994e-09 ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.334666755050471e+00 -1.716753352894957e+00 3.82087e-01 9.77769e-11 2 -5.298043674347642e+00 -4.159990844381842e+00 1.13805e+00 2.51482e-10 3 4.204523325911974e-01 6.795444568666907e-01 2.59092e-01 5.06269e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 -1.491935924948673e+00 -1.785497047928427e-01 1.31339e+00 1.26636e-10 2 2.639475919817144e+00 3.975195029922170e+00 1.33572e+00 5.07554e-11 3 -1.802051182080775e+00 -2.641913951297390e-03 1.79941e+00 6.04295e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 1.283452083095626e+00 1.672322329280916e+00 3.88870e-01 4.84903e-10 2 -4.620877268332774e+00 -3.990384915291998e+00 6.30492e-01 1.53048e-09 3 -2.755425655078048e+00 -2.796520570954964e+00 4.10949e-02 1.03796e-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 = ----------------------- = 6.81101e+02 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 = 2.4958643801510334 | (Configuration in file "config-CSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 2.090509249872434e+01 2.090421918539176e+01 8.73313e-04 2.87371e+00 * 2 1.543146545076632e-01 1.507511085707129e-01 3.56355e-03 2.03116e+01 * 3 2.034133591406609e+01 2.034095111274667e+01 3.84801e-04 8.08448e-01 * ----------------------------------------------------------------------------------------------------- 2 Si 1 9.604447789861744e+00 9.309344875417366e+00 2.95103e-01 4.42222e-01 * 2 7.778377649938969e+01 7.850034383649269e+01 7.16567e-01 1.34266e-01 * 3 -4.742465327583756e+01 -4.737475176701219e+01 4.99015e-02 7.58333e+00 * ----------------------------------------------------------------------------------------------------- 3 C 1 -2.141397320050779e+01 -2.144604270661692e+01 3.20695e-02 2.83661e-02 * 2 8.244510657620262e+00 7.750465989230871e+00 4.94045e-01 2.13700e-02 * 3 -1.740109013798130e+01 -1.721359039866706e+01 1.87500e-01 1.90468e-03 * ----------------------------------------------------------------------------------------------------- 4 C 1 1.738922113114005e+01 1.770753715959108e+01 3.18316e-01 1.09902e-01 * 2 1.799478442123202e+01 1.805171068162975e+01 5.69263e-02 3.60872e-02 * 3 -1.383818033034014e+01 -1.409719956187366e+01 2.59019e-01 1.71290e-04 * ----------------------------------------------------------------------------------------------------- 5 C 1 5.425080799327420e+00 5.421755753459503e+00 3.32505e-03 1.09641e-05 * 2 1.633669995846644e+01 1.632997881352609e+01 6.72114e-03 6.87487e-05 * 3 6.083764357552083e+00 6.072115541907630e+00 1.16488e-02 2.39430e-04 * ----------------------------------------------------------------------------------------------------- 6 C 1 -1.929777474413168e+01 -1.928938426502162e+01 8.39048e-03 4.15632e-06 * 2 2.269289826825808e+00 2.196810746121052e+00 7.24791e-02 1.27753e-06 * 3 1.465243967686250e+01 1.475760347308837e+01 1.05164e-01 1.07976e-06 * ----------------------------------------------------------------------------------------------------- 7 Si 1 -7.178243268821755e+00 -1.318499718147230e+01 6.00675e+00 3.85434e-07 2 2.320310184397153e+01 1.724200225724911e+01 5.96110e+00 2.22080e-04 * 3 8.610370893242631e+00 9.559685050383580e+00 9.49314e-01 7.47093e-09 ----------------------------------------------------------------------------------------------------- 8 Si 1 6.121405881346428e+01 6.274558283796048e+01 1.53152e+00 1.39543e-07 2 -3.719948679775781e+01 -4.022257125220084e+01 3.02308e+00 7.81616e-07 * 3 1.595674545389386e+02 1.640031251983170e+02 4.43567e+00 1.34434e-08 ----------------------------------------------------------------------------------------------------- 9 Si 1 1.292039320213630e+00 1.392701742335529e+00 1.00662e-01 4.66173e-08 2 1.031945932034785e+01 1.040487851702528e+01 8.54192e-02 3.92956e-08 3 2.708517543246977e+01 2.695849160925943e+01 1.26684e-01 2.38122e-09 ----------------------------------------------------------------------------------------------------- 10 Si 1 1.374052156744392e+01 1.328056911595984e+01 4.59952e-01 1.33911e-09 2 -8.472224575322644e+00 -8.047024798729435e+00 4.25200e-01 4.35101e-08 3 1.720857449982564e+01 1.734043433906100e+01 1.31860e-01 2.67367e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 9.533918958926424e+00 1.011595298477726e+01 5.82034e-01 7.11561e-10 2 -3.546212681329392e+01 -3.530200497421618e+01 1.60122e-01 6.99499e-09 3 1.446914182243531e+01 1.381979119261004e+01 6.49351e-01 4.66197e-09 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.286740768277052e+01 1.285698453684574e+01 1.04231e-02 1.32559e-10 2 -1.174993844951818e+01 -1.223140668723458e+01 4.81468e-01 2.94751e-10 3 -2.183555092003391e+01 -2.112845552782333e+01 7.07095e-01 2.79641e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 -9.258200022360305e+01 -9.259039256555874e+01 8.39234e-03 1.90666e-09 2 -1.722562713946230e+01 -1.809153690215875e+01 8.65910e-01 1.90013e-09 3 -7.006300251702542e+01 -6.979395328041508e+01 2.69049e-01 8.91420e-07 * ----------------------------------------------------------------------------------------------------- 14 Si 1 -9.727371004389017e+00 -9.713347190890438e+00 1.40238e-02 3.68377e-10 2 -1.153589967046184e+01 -1.099639096483309e+01 5.39509e-01 2.53037e-09 3 4.334322062764921e+00 3.956556976304217e+00 3.77765e-01 3.43190e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 9.655475977973765e+00 1.408442427897755e+01 4.42895e+00 5.08111e-10 2 -1.252871147727728e+00 6.403200587712156e-01 1.89319e+00 2.18599e-09 3 2.889949327185755e+00 1.184136047559770e+00 1.70581e+00 1.03853e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.527872660008176e+01 -1.451090436763235e+01 7.67822e-01 5.13563e-10 2 -9.285091978209024e+00 -9.834409622303109e+00 5.49318e-01 4.66417e-09 3 2.359368925138988e+00 1.941110719860382e+00 4.18258e-01 1.11372e-08 ----------------------------------------------------------------------------------------------------- 17 C 1 1.209924828938848e+01 1.209874356156960e+01 5.04728e-04 3.31760e-09 2 2.089563912550938e+00 2.088551887239142e+00 1.01203e-03 4.04171e-10 3 -6.564101498315760e+00 -6.563823742589596e+00 2.77756e-04 2.97906e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.794439605924157e+01 1.824869979203452e+01 3.04304e-01 1.18757e-10 2 -3.583318029084546e+00 -3.976842199092559e+00 3.93524e-01 3.05040e-08 3 -4.604935605053342e+00 -4.803926488329149e+00 1.98991e-01 5.39112e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 -1.183305450003546e+01 -1.051086467683435e+01 1.32219e+00 1.36473e-09 2 3.405445368683368e+01 3.341220388122514e+01 6.42250e-01 3.62953e-09 3 -7.725806814133482e+00 -9.686730402598371e+00 1.96092e+00 3.43247e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 2.629229931624431e+01 2.629323475343822e+01 9.35437e-04 7.82023e-09 2 3.763655883700579e+00 3.763589309055968e+00 6.65746e-05 3.11675e-10 3 3.361874095837607e+00 3.361054960205792e+00 8.19136e-04 3.61977e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 1.366099733684705e+01 1.428270693157258e+01 6.21710e-01 1.72565e-09 2 -1.051096246784306e+01 -1.110005439796657e+01 5.89092e-01 4.15165e-10 3 2.897279146618771e+00 -2.699738197409111e+00 5.59702e+00 1.62671e-09 ----------------------------------------------------------------------------------------------------- 22 C 1 -1.947999645785904e+00 -8.034689070099967e+00 6.08669e+00 8.63839e-10 2 -4.369221437957017e+00 3.862751285581782e+00 8.23197e+00 1.83864e-09 3 -1.392914229038654e+01 -1.643839505683956e+01 2.50925e+00 1.47034e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.110206654697889e+01 -1.022621789548066e+01 8.75849e-01 1.37238e-09 2 4.758573395998583e+00 4.044199940639914e+00 7.14373e-01 9.65326e-11 3 -6.538169007394067e+00 -6.101372108293428e+00 4.36797e-01 7.41342e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.313318559292002e+00 -4.079936732172655e+00 2.33382e-01 4.74187e-10 2 -7.376332515095041e-01 3.100539315410627e-01 1.04769e+00 5.45361e-10 3 -3.521883133757190e+00 -2.660133295409738e+00 8.61750e-01 4.39653e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.980914829483160e+01 1.990493564375229e+01 9.57873e-02 1.37581e-09 2 1.169635123677789e+01 1.230136798081523e+01 6.05017e-01 4.33385e-10 3 9.992871740637730e+00 9.836371664661479e+00 1.56500e-01 5.76617e-09 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.253376483180964e+01 -1.323635094948296e+01 7.02586e-01 2.12308e-09 2 7.163837131638614e+00 7.287573912389366e+00 1.23737e-01 6.62229e-09 3 -4.125784746201659e+01 -4.056497145904015e+01 6.92876e-01 1.06265e-09 ----------------------------------------------------------------------------------------------------- 27 Si 1 -5.003906281141214e+01 -4.999573108308157e+01 4.33317e-02 1.95699e-09 2 -1.863665601785928e+00 -1.824082845382236e+00 3.95828e-02 1.60089e-07 3 8.463901308697515e+00 8.359440116477725e+00 1.04461e-01 2.13131e-09 ----------------------------------------------------------------------------------------------------- 28 Si 1 2.799393355406960e+01 2.738235608979890e+01 6.11577e-01 3.99229e-10 2 -3.899885592247547e+01 -3.908910560798547e+01 9.02497e-02 1.36542e-07 3 -2.956224821111739e+00 -3.084316665025965e+00 1.28092e-01 1.33512e-09 ----------------------------------------------------------------------------------------------------- 29 Si 1 -4.246825831403992e+00 -6.368910841207328e-01 3.60993e+00 1.77430e-07 2 4.161435968794002e+00 -5.047292295454286e-01 4.66617e+00 2.40566e-10 3 -3.893305761026082e+01 -3.708938217699576e+01 1.84368e+00 5.49910e-09 ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.931115464971770e+01 -1.952160786241046e+01 2.10453e-01 1.97857e-07 2 -1.125563994773174e+01 -1.140782624007658e+01 1.52186e-01 8.77447e-10 3 1.448756860612982e+01 1.433138654740683e+01 1.56182e-01 2.55409e-09 ----------------------------------------------------------------------------------------------------- 31 Si 1 -8.556859087080101e+00 -8.962886027804208e+00 4.06027e-01 1.47519e-09 2 -1.468393682947629e+01 -9.891462917993641e+00 4.79247e+00 2.46835e-09 3 -5.942311011322477e+00 -2.252624560949104e+00 3.68969e+00 1.25036e-08 ----------------------------------------------------------------------------------------------------- 32 C 1 9.934908114582189e+00 9.934980734152802e+00 7.26196e-05 1.22988e-09 2 -5.807308339038526e+00 -5.807274173346274e+00 3.41657e-05 1.80927e-10 3 -1.426943591343342e+01 -1.426946056656523e+01 2.46531e-05 4.15126e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 9.24489e+00 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.81101e+02 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 6.81101e+02 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.