!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 Supported species : Al Co 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 = Al | a0 = 4.050000190734863 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.394043254170798e-01 1.394043254279939e-01 1.09141e-11 1.12604e-09 2 -1.750552473678014e-01 -1.750552474610794e-01 9.32781e-11 4.91514e-10 3 -2.750342032794996e-01 -2.750342033212597e-01 4.17602e-11 1.71845e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.229450411215727e+00 -1.229450411207725e+00 8.00227e-12 2.51621e-09 2 1.594978296752951e+00 1.594978296779787e+00 2.68356e-11 8.19328e-10 3 5.395879622648293e-01 5.395879619789594e-01 2.85870e-10 5.06309e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 4.668768143273919e-01 4.668768140533729e-01 2.74019e-10 1.13531e-09 2 5.940031692152856e-01 5.940031685672574e-01 6.48028e-10 1.97692e-09 3 3.597320643340983e-01 3.597320643362953e-01 2.19702e-12 2.60130e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 5.481562580720516e-01 5.481562580983864e-01 2.63348e-11 4.69453e-10 2 2.556401102231352e-01 2.556401098202088e-01 4.02926e-10 8.69362e-10 3 6.050923589228209e-01 6.050923588028432e-01 1.19978e-10 1.55726e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.586215779095581e-01 6.586215778821914e-01 2.73667e-11 4.10910e-10 2 -1.208283628441761e+00 -1.208283628571709e+00 1.29948e-10 4.02928e-10 3 2.082501648412933e-01 2.082501649033542e-01 6.20610e-11 6.26841e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.110328089427589e-01 -1.110328089343987e-01 8.36019e-12 8.18226e-10 2 7.740055191264431e-01 7.740055191021080e-01 2.43351e-11 1.35645e-09 3 3.437981970971835e-01 3.437981971355372e-01 3.83538e-11 2.64087e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.967623264217763e-01 5.967623261320775e-01 2.89699e-10 8.59940e-10 2 -1.662430552469484e+00 -1.662430552461185e+00 8.29914e-12 8.24282e-10 3 -1.761877782691571e+00 -1.761877782529101e+00 1.62469e-10 1.83304e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.813420279165140e+00 -1.813420278683639e+00 4.81501e-10 6.96192e-10 2 -4.835864918131115e-01 -4.835864918076191e-01 5.49238e-12 9.10166e-10 3 -2.858245473382658e-01 -2.858245474170251e-01 7.87593e-11 1.18873e-08 * ----------------------------------------------------------------------------------------------------- 9 Al 1 1.740478209406372e-01 1.740478210002187e-01 5.95815e-11 9.41023e-10 2 -7.958632313570300e-01 -7.958632318885877e-01 5.31558e-10 1.07074e-09 3 -5.133469844403565e-01 -5.133469842094599e-01 2.30897e-10 7.01225e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.922367889552155e-01 -5.922367889327375e-01 2.24780e-11 4.31044e-10 2 2.116083853451142e-01 2.116083853788204e-01 3.37061e-11 2.12055e-10 3 -7.168449080609209e-01 -7.168449080732671e-01 1.23461e-11 8.79253e-09 * ----------------------------------------------------------------------------------------------------- 11 Al 1 1.417601532629750e+00 1.417601532514231e+00 1.15519e-10 1.35967e-07 * 2 -8.897394131016323e-01 -8.897394125042436e-01 5.97389e-10 1.02983e-09 3 -2.423625887465026e-01 -2.423625886424739e-01 1.04029e-10 6.58077e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 4.575501166117409e-02 4.575501185715197e-02 1.95978e-10 3.00309e-10 2 8.451006811576875e-01 8.451006810353562e-01 1.22331e-10 1.60057e-09 3 4.550583555952408e-01 4.550583557043404e-01 1.09100e-10 1.09584e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.674411195112833e+00 -1.674411195142542e+00 2.97085e-11 1.51740e-09 2 -1.911717392268607e+00 -1.911717392162304e+00 1.06303e-10 9.68580e-10 3 -1.808607184301776e+00 -1.808607184412910e+00 1.11134e-10 6.06734e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 5.708107558137238e-01 5.708107559902148e-01 1.76491e-10 7.02274e-10 2 1.016069559946253e+00 1.016069559900860e+00 4.53932e-11 8.49567e-10 3 -1.969162032012291e-01 -1.969162033085959e-01 1.07367e-10 1.20063e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.896854771096867e+00 1.896854771061702e+00 3.51650e-11 7.38338e-10 2 -1.324616357054573e+00 -1.324616357132532e+00 7.79592e-11 2.85144e-09 3 6.402175527406840e-01 6.402175529746136e-01 2.33930e-10 3.02133e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.132464339290533e-01 4.132464338693904e-01 5.96629e-11 5.70719e-10 2 1.212121611442130e+00 1.212121610772920e+00 6.69210e-10 1.47068e-09 3 8.719255241505214e-01 8.719255242383526e-01 8.78312e-11 8.87038e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.293347907877630e-01 -2.293347906847170e-01 1.03046e-10 5.94881e-10 2 1.884381350939569e-01 1.884381351490628e-01 5.51058e-11 2.41288e-10 3 -5.032310255364950e-01 -5.032310255424287e-01 5.93370e-12 6.20395e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.372670260626549e-01 1.372670260408563e-01 2.17986e-11 2.93307e-09 2 1.207239323565989e+00 1.207239323525980e+00 4.00087e-11 8.32702e-10 3 -1.608885238187596e+00 -1.608885238413994e+00 2.26397e-10 3.42761e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 5.048017036995227e-01 5.048017037770250e-01 7.75023e-11 2.94037e-10 2 -7.138765197206554e-01 -7.138765197046161e-01 1.60393e-11 5.18819e-10 3 4.928668758120795e-01 4.928668760220803e-01 2.10001e-10 1.83357e-08 * ----------------------------------------------------------------------------------------------------- 20 Al 1 1.987312627345948e-01 1.987312628282473e-01 9.36524e-11 6.62481e-10 2 6.834459686382459e-01 6.834459686819861e-01 4.37402e-11 3.55991e-10 3 -2.460878309044877e-01 -2.460878308429034e-01 6.15843e-11 3.13428e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.683144923138354e+00 -1.683144923151993e+00 1.36393e-11 1.37693e-09 2 -1.034131250307948e-01 -1.034131248098593e-01 2.20935e-10 1.20628e-09 3 1.461743661855628e-01 1.461743664491779e-01 2.63615e-10 2.49578e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.010938133306473e-01 5.010938134194463e-01 8.87990e-11 2.31623e-10 2 2.373479153830936e+00 2.373479153817339e+00 1.35967e-11 4.88077e-10 3 1.620198760458814e+00 1.620198760539608e+00 8.07940e-11 4.68375e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.794867911530013e-02 5.794867911284346e-02 2.45667e-12 1.49671e-09 2 1.187709033975985e-01 1.187709034288085e-01 3.12100e-11 6.63145e-10 3 4.478631800504357e-01 4.478631799437820e-01 1.06654e-10 7.79016e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 5.850791597117477e-01 5.850791596797110e-01 3.20367e-11 1.55067e-09 2 4.391841461763744e-01 4.391841462914131e-01 1.15039e-10 4.05839e-08 * 3 -2.888006740588702e-01 -2.888006742819553e-01 2.23085e-10 1.27641e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.483839333259332e-01 -9.483839331079730e-01 2.17960e-10 1.30520e-09 2 -9.511216605700921e-01 -9.511216604695538e-01 1.00538e-10 1.25576e-09 3 1.074577361497180e+00 1.074577361612057e+00 1.14877e-10 1.09495e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.891596097310200e-01 -6.891596099129097e-01 1.81890e-10 2.62108e-09 2 1.002555709869323e+00 1.002555709670566e+00 1.98757e-10 1.81334e-10 3 -1.389720048423406e+00 -1.389720048418088e+00 5.31841e-12 8.35420e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.254994836659461e-01 8.254994836611325e-01 4.81359e-12 1.08838e-09 2 -2.856377927900948e+00 -2.856377927482381e+00 4.18567e-10 1.06568e-09 3 5.850911439078665e-01 5.850911439316925e-01 2.38259e-11 1.33578e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.110107242826705e+00 -1.110107242868316e+00 4.16114e-11 4.59528e-10 2 1.067564515150107e+00 1.067564515149841e+00 2.65343e-13 4.25306e-10 3 -3.473433404298993e-02 -3.473433398546293e-02 5.75270e-11 1.83883e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.376113921622027e-01 -7.376113921878457e-01 2.56429e-11 1.38572e-09 2 -9.605404224124872e-01 -9.605404220796672e-01 3.32820e-10 3.18473e-10 3 3.387195722420007e-01 3.387195722956084e-01 5.36077e-11 1.11909e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.784014854399813e-01 -1.784014854659092e-01 2.59279e-11 3.51203e-09 2 6.145969826926209e-01 6.145969827086118e-01 1.59910e-11 1.42739e-09 3 6.562906562700730e-01 6.562906562037134e-01 6.63596e-11 1.07338e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.570857882449028e-01 5.570857881782499e-01 6.66529e-11 2.67491e-10 2 -8.727337304840073e-01 -8.727337304756163e-01 8.39095e-12 1.11506e-09 3 8.216318061286979e-02 8.216318042822333e-02 1.84646e-10 1.23904e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.010503160192543e-01 7.010503160104841e-01 8.77021e-12 8.66385e-10 2 7.105535283688333e-01 7.105535283097159e-01 5.91175e-11 1.02875e-10 3 4.046662762304123e-01 4.046662761332153e-01 9.71971e-11 8.04306e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 4.28320e-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. MONOATOMIC STRUCTURE -- Species = Co | a0 = 3.5642223358154297 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -1.373625201763721e-01 -1.373625201933926e-01 1.70205e-11 8.53350e-10 2 2.508128686392558e-01 2.508128686316755e-01 7.58038e-12 1.70492e-10 3 -3.712349954633601e-01 -3.712349955344531e-01 7.10930e-11 1.95315e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 1.536853858888338e+00 1.536853858830002e+00 5.83353e-11 3.25033e-11 2 -1.011123240354909e+00 -1.011123240374115e+00 1.92060e-11 2.33492e-10 3 -1.752975956691372e+00 -1.752975956659515e+00 3.18572e-11 6.87195e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 2.602358489420736e+00 2.602358489551246e+00 1.30511e-10 3.08733e-10 2 -8.637007620570880e-02 -8.637007587457372e-02 3.31135e-10 6.01517e-10 3 1.966813558895675e+00 1.966813558761602e+00 1.34073e-10 6.29480e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.463392067907637e+00 -1.463392067757700e+00 1.49937e-10 1.07532e-09 2 1.628591830660866e+00 1.628591830751622e+00 9.07561e-11 7.52394e-10 3 2.202016512960564e+00 2.202016513029662e+00 6.90981e-11 1.59513e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -6.424095468910152e+00 -6.424095469042823e+00 1.32671e-10 3.02419e-10 2 1.176370103197446e+00 1.176370103167462e+00 2.99833e-11 8.11721e-10 3 -5.146072504874914e+00 -5.146072504869817e+00 5.09637e-12 3.96746e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -8.328049280134959e-01 -8.328049280295161e-01 1.60202e-11 3.81390e-10 2 7.868828125299459e-01 7.868828125258057e-01 4.14013e-12 1.22281e-10 3 1.236058552452056e+00 1.236058552322262e+00 1.29794e-10 2.37582e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 4.319773872335243e+00 4.319773872386395e+00 5.11520e-11 1.10826e-10 2 1.391280798054312e+00 1.391280797953475e+00 1.00837e-10 2.07921e-10 3 6.998558965708016e+00 6.998558965616440e+00 9.15756e-11 2.42099e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 -9.608795901473924e-01 -9.608795901617303e-01 1.43379e-11 7.32578e-10 2 -2.409056513948636e+00 -2.409056513909064e+00 3.95719e-11 4.13703e-10 3 -1.805508821876649e+00 -1.805508821856772e+00 1.98777e-11 7.77332e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.089800740329456e+00 1.089800740380854e+00 5.13987e-11 3.99583e-10 2 -3.828685626617349e-01 -3.828685626026858e-01 5.90492e-11 7.61305e-10 3 1.411067164427831e+00 1.411067164590694e+00 1.62862e-10 2.42304e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -7.461242651201039e-01 -7.461242651548048e-01 3.47009e-11 1.35327e-09 2 1.009887635178951e+00 1.009887635243838e+00 6.48872e-11 5.40529e-10 3 5.866040856792549e-01 5.866040856305380e-01 4.87169e-11 1.01415e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -4.569368505640367e+00 -4.569368505788506e+00 1.48139e-10 9.76444e-10 2 1.215645576457331e+00 1.215645576246316e+00 2.11015e-10 1.72365e-09 3 7.330452467690900e+00 7.330452467713069e+00 2.21689e-11 6.93904e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 6.441302478007529e-01 6.441302478775366e-01 7.67837e-11 3.72972e-10 2 -7.252965930046075e-01 -7.252965930720818e-01 6.74744e-11 1.48667e-09 3 -3.038522252900514e-01 -3.038522251462475e-01 1.43804e-10 8.06613e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 4.998927757659670e+00 4.998927757649766e+00 9.90408e-12 1.22763e-09 2 -1.258473596449804e+00 -1.258473596580993e+00 1.31189e-10 1.29098e-09 3 -3.852843990477207e+00 -3.852843990426070e+00 5.11369e-11 1.78824e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 4.978402127257844e-01 4.978402128105716e-01 8.47872e-11 5.31396e-10 2 1.276271268220215e+00 1.276271268265588e+00 4.53728e-11 5.13946e-10 3 -2.735424552050766e+00 -2.735424551961255e+00 8.95111e-11 9.97394e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 5.062837520873029e+00 5.062837520101723e+00 7.71306e-10 9.36086e-10 2 -9.128728469690895e+00 -9.128728469501345e+00 1.89550e-10 1.13024e-08 * 3 -2.952671880456733e-01 -2.952671878453937e-01 2.00280e-10 1.59538e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -7.116415740396430e+00 -7.116415740071115e+00 3.25316e-10 2.32550e-09 2 6.120933670731608e+00 6.120933670134984e+00 5.96624e-10 3.93821e-10 3 -3.385579776596424e-01 -3.385579776449338e-01 1.47085e-11 2.82742e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -4.914717405216305e+00 -4.914717404978363e+00 2.37942e-10 3.45263e-10 2 -1.037925229997433e+01 -1.037925230000262e+01 2.82903e-11 3.38500e-09 3 -7.162143465329708e+00 -7.162143465274990e+00 5.47189e-11 1.72562e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 1.053743554310263e+01 1.053743554401818e+01 9.15550e-10 6.10594e-10 2 8.009176248693564e+00 8.009176248706066e+00 1.25020e-11 1.28315e-10 3 -1.020806560958231e+01 -1.020806560986331e+01 2.81002e-10 2.03526e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -4.668438610736000e-01 -4.668438613212216e-01 2.47622e-10 9.52298e-10 2 -2.573199250138858e+00 -2.573199250249392e+00 1.10534e-10 3.61346e-10 3 6.054004470161541e+00 6.054004469999384e+00 1.62157e-10 1.36234e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 -5.818946880101810e+00 -5.818946880320939e+00 2.19129e-10 2.48541e-09 2 9.308008659774767e+00 9.308008660123512e+00 3.48745e-10 1.18331e-09 3 1.141125672221806e+01 1.141125672203055e+01 1.87509e-10 8.03393e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 3.105557089671670e+00 3.105557089566276e+00 1.05393e-10 1.59953e-09 2 2.044011927540599e-01 2.044011926806451e-01 7.34148e-11 8.22107e-10 3 -4.471462740224045e+00 -4.471462740485888e+00 2.61843e-10 6.60119e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 5.268852147261899e+00 5.268852147835505e+00 5.73607e-10 3.54254e-09 2 -5.086508036794882e-01 -5.086508032142677e-01 4.65221e-10 7.01974e-10 3 -4.554176891275123e+00 -4.554176891495381e+00 2.20258e-10 2.44221e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -7.045002483422313e-01 -7.045002483266675e-01 1.55639e-11 1.19210e-09 2 2.373416548027989e-01 2.373416549314370e-01 1.28638e-10 1.06466e-09 3 -6.995158509234493e-01 -6.995158509981710e-01 7.47218e-11 3.99250e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 -4.749950189946635e+00 -4.749950189793366e+00 1.53269e-10 4.07653e-10 2 1.684210099395362e+00 1.684210099379513e+00 1.58482e-11 1.75418e-10 3 3.697520900325892e+00 3.697520900376951e+00 5.10587e-11 1.23963e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 1.017555177380215e+00 1.017555177393704e+00 1.34885e-11 2.24273e-10 2 -3.184316939911450e+00 -3.184316939834706e+00 7.67435e-11 4.09964e-10 3 -1.627872943682010e+00 -1.627872943781046e+00 9.90363e-11 5.07232e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 7.608410315960448e+00 7.608410315901617e+00 5.88312e-11 1.81018e-10 2 4.214445985023802e-01 4.214445983500656e-01 1.52315e-10 8.08594e-10 3 -6.140892174869970e+00 -6.140892174906656e+00 3.66862e-11 8.93732e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.567559817016052e+00 1.567559816824896e+00 1.91156e-10 1.06756e-09 2 -2.753886656261329e+00 -2.753886656226639e+00 3.46900e-11 2.02536e-09 3 -1.153452049269795e+00 -1.153452049243769e+00 2.60263e-11 1.15168e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 -6.515892544396857e+00 -6.515892544191196e+00 2.05661e-10 1.37014e-09 2 3.242013233042904e-01 3.242013233621647e-01 5.78743e-11 1.59321e-10 3 5.991105706362406e+00 5.991105706585567e+00 2.23161e-10 5.26422e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -4.016715309907021e+00 -4.016715310031203e+00 1.24182e-10 2.15420e-09 2 -4.498268017985214e-01 -4.498268016607018e-01 1.37820e-10 3.07479e-10 3 4.368036067307944e+00 4.368036066827232e+00 4.80712e-10 1.88809e-08 * ----------------------------------------------------------------------------------------------------- 30 Co 1 2.795369215010229e-01 2.795369214924177e-01 8.60523e-12 3.18550e-09 2 7.775108355516961e-01 7.775108355054697e-01 4.62264e-11 5.49808e-10 3 1.802485572204798e+00 1.802485572230343e+00 2.55451e-11 2.57241e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -1.411486679486512e+00 -1.411486679445450e+00 4.10616e-11 4.43763e-10 2 -5.429957048708616e-01 -5.429957049212727e-01 5.04111e-11 2.93632e-10 3 -1.094676716858687e+00 -1.094676716859215e+00 5.28466e-13 5.53475e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 7.120664928559830e-01 7.120664927334220e-01 1.22561e-10 7.81716e-10 2 -4.289256674977090e-01 -4.289256679459295e-01 4.48221e-10 1.06859e-09 3 -1.341984091950210e+00 -1.341984091583611e+00 3.66599e-10 9.14135e-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 = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 3.83391e-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 = Al Co | a0 = 3.561648264165888 | (Configuration in file "config-AlCo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -8.433781711866398e+00 -8.433781711680037e+00 1.86361e-10 6.88438e-10 2 -8.713780593677999e+00 -8.713780594028339e+00 3.50340e-10 3.67669e-09 3 1.347047890505701e+00 1.347047890610385e+00 1.04684e-10 6.94721e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 7.059056489359842e+00 7.059056489144903e+00 2.14938e-10 2.67864e-09 2 1.075485823969938e+01 1.075485823975746e+01 5.80833e-11 1.41220e-09 3 -2.302218325016257e+00 -2.302218324913949e+00 1.02308e-10 5.53026e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 2.419323961813234e+00 2.419323961952695e+00 1.39461e-10 5.89605e-10 2 9.516622680991482e-01 9.516622685237102e-01 4.24562e-10 1.30179e-09 3 -1.937955276247609e+00 -1.937955276345563e+00 9.79548e-11 5.80368e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -4.028034054515353e-01 -4.028034055259317e-01 7.43964e-11 3.14970e-09 2 -3.004561187566969e+00 -3.004561187585679e+00 1.87099e-11 8.87629e-10 3 4.883813334217900e+00 4.883813334240487e+00 2.25864e-11 1.98656e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.687428832461718e+00 -1.687428832287506e+00 1.74212e-10 9.11910e-10 2 -4.141234806094034e+00 -4.141234806003346e+00 9.06883e-11 1.45284e-10 3 -1.100550303618541e+00 -1.100550303674219e+00 5.56784e-11 1.17255e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 2.176711522322378e+00 2.176711522419530e+00 9.71516e-11 7.34008e-10 2 2.848001294008094e+00 2.848001293965513e+00 4.25810e-11 2.21843e-10 3 9.224766774713330e-01 9.224766774711779e-01 1.55098e-13 5.02612e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.295645577202096e-01 1.295645578416774e-01 1.21468e-10 4.38554e-10 2 -7.843862035470832e-01 -7.843862036468177e-01 9.97344e-11 7.11176e-10 3 -2.734316777435067e-01 -2.734316777095690e-01 3.39377e-11 5.01784e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.428807242929075e+00 1.428807242960173e+00 3.10989e-11 1.05403e-09 2 -5.735021216924010e-01 -5.735021216551009e-01 3.73001e-11 9.55125e-10 3 2.931687744751424e+00 2.931687744748975e+00 2.44915e-12 1.76295e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 9.938800555912154e-01 9.938800558555096e-01 2.64294e-10 4.27523e-10 2 3.288390464573120e+00 3.288390464531727e+00 4.13936e-11 2.53349e-09 3 -2.641811694132152e+00 -2.641811694087109e+00 4.50426e-11 6.82614e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.626633175937814e+00 -1.626633175853456e+00 8.43576e-11 8.35540e-10 2 6.625783453578490e-01 6.625783452066878e-01 1.51161e-10 3.64316e-10 3 -1.687744040711314e+00 -1.687744040765902e+00 5.45883e-11 8.76395e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.691231761481610e+00 -1.691231761566727e+00 8.51166e-11 6.71932e-10 2 -2.718478194468979e+00 -2.718478195602653e+00 1.13367e-09 1.30870e-09 3 -3.410776506394512e+00 -3.410776507097357e+00 7.02845e-10 9.29367e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -5.159529430429425e-01 -5.159529430481450e-01 5.20251e-12 1.60221e-09 2 -4.316323446165014e-01 -4.316323447882194e-01 1.71718e-10 3.91331e-10 3 4.932072691836527e-01 4.932072689895482e-01 1.94104e-10 4.04904e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.159370055856847e+00 1.159370055938248e+00 8.14016e-11 1.92837e-09 2 -1.176456864457113e+00 -1.176456864462518e+00 5.40479e-12 1.23695e-09 3 -8.710995240653269e-01 -8.710995240946882e-01 2.93613e-11 9.18454e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 -1.033334587314483e+00 -1.033334587329502e+00 1.50184e-11 2.90272e-10 2 -8.808664306321418e-01 -8.808664305766227e-01 5.55190e-11 3.15561e-10 3 1.028099705823663e+00 1.028099705562356e+00 2.61307e-10 5.16656e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.270520807564471e+00 1.270520807441243e+00 1.23227e-10 1.61291e-10 2 5.581038946147127e+00 5.581038946243235e+00 9.61080e-11 1.94716e-09 3 -8.149939891934867e+00 -8.149939892168952e+00 2.34085e-10 1.44318e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.070717454773247e+00 1.070717454678879e+00 9.43674e-11 5.33405e-10 2 7.295134493536981e-01 7.295134493413555e-01 1.23426e-11 4.61290e-10 3 1.467351193957289e+00 1.467351193845756e+00 1.11533e-10 8.87126e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 -3.931701320950900e+00 -3.931701321030501e+00 7.96017e-11 3.59137e-10 2 -1.615136132305843e+00 -1.615136133016120e+00 7.10277e-10 2.23238e-09 3 -2.128845788065710e+00 -2.128845788565875e+00 5.00165e-10 3.71557e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 6.139434603333616e+00 6.139434602950692e+00 3.82924e-10 8.42486e-10 2 -6.598053004800027e+00 -6.598053004628454e+00 1.71573e-10 7.92173e-10 3 -1.284361452676149e+01 -1.284361452639954e+01 3.61943e-10 3.22422e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 3.340861537901093e+00 3.340861538055215e+00 1.54122e-10 1.27000e-09 2 -1.112853875034900e+00 -1.112853874794585e+00 2.40314e-10 1.40592e-09 3 2.972624763977259e+00 2.972624764866182e+00 8.88922e-10 1.34677e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 -5.648304102614735e+00 -5.648304102892511e+00 2.77776e-10 1.49298e-08 * 2 2.063709765691198e+00 2.063709765753428e+00 6.22302e-11 2.01377e-09 3 5.535365401204293e+00 5.535365400791806e+00 4.12488e-10 6.60672e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -3.027751734364198e+00 -3.027751734336134e+00 2.80638e-11 1.32057e-09 2 -4.693440099015093e+00 -4.693440099135051e+00 1.19958e-10 3.32236e-10 3 -5.840111918626729e+00 -5.840111918869082e+00 2.42353e-10 2.44261e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.039366969565245e+00 1.039366969604636e+00 3.93909e-11 1.21737e-09 2 -4.231266589471232e+00 -4.231266589822427e+00 3.51196e-10 3.74982e-09 3 6.256076753717993e+00 6.256076754209759e+00 4.91766e-10 2.68853e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.746218641860841e+00 2.746218641803519e+00 5.73221e-11 1.31321e-09 2 -1.730668173927731e+00 -1.730668173987514e+00 5.97833e-11 4.83056e-10 3 6.507445775178717e-01 6.507445774912145e-01 2.66572e-11 2.61071e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -7.606285605249210e-01 -7.606285602284077e-01 2.96513e-10 7.60888e-10 2 7.621295509247609e+00 7.621295509099386e+00 1.48224e-10 3.17085e-09 3 4.075702523924430e+00 4.075702523719932e+00 2.04498e-10 1.19519e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 -5.589626752529461e+00 -5.589626752326489e+00 2.02972e-10 1.15536e-09 2 -2.265663051743001e+00 -2.265663051493082e+00 2.49919e-10 1.18335e-09 3 -2.824213878176334e+00 -2.824213877628311e+00 5.48023e-10 3.42176e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 3.106705868999826e+00 3.106705868571171e+00 4.28654e-10 1.58851e-09 2 5.909199309301661e+00 5.909199308987285e+00 3.14376e-10 9.68454e-09 * 3 3.169373217434733e+00 3.169373216860759e+00 5.73974e-10 2.03196e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 5.620404322316955e+00 5.620404322242633e+00 7.43219e-11 1.27186e-09 2 3.719138325210519e+00 3.719138325068874e+00 1.41645e-10 1.58551e-07 * 3 6.609449156413919e+00 6.609449156040718e+00 3.73201e-10 1.96784e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.821848484509030e+00 -1.821848484492322e+00 1.67077e-11 1.18611e-09 2 3.745260583005555e+00 3.745260583030359e+00 2.48042e-11 7.26048e-10 3 1.670180883158723e+00 1.670180883135222e+00 2.35008e-11 3.88567e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.892975136160703e+00 -1.892975134871550e+00 1.28915e-09 1.52471e-09 2 -1.344302479393371e+00 -1.344302479203019e+00 1.90352e-10 3.03394e-10 3 3.938790639437600e+00 3.938790639390712e+00 4.68887e-11 8.00803e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 4.078105410191980e-01 4.078105410194630e-01 2.65010e-13 5.55711e-10 2 -3.061918474957135e-02 -3.061918471756298e-02 3.20084e-11 1.62580e-09 3 6.606271335711558e-01 6.606271338260074e-01 2.54852e-10 7.04366e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -1.166718979105752e+00 -1.166718979040395e+00 6.53571e-11 1.41333e-09 2 -6.739559703983115e-01 -6.739559702607258e-01 1.37586e-10 7.34260e-10 3 -1.172205327108923e+00 -1.172205327268054e+00 1.59131e-10 4.43419e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -8.780331446110951e-01 -8.780331447045041e-01 9.34091e-11 7.24627e-10 2 -1.153789192102652e+00 -1.153789192206363e+00 1.03711e-10 8.12305e-10 3 -1.428100187665675e+00 -1.428100187777480e+00 1.11805e-10 2.06327e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 1.04537e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.28320e-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 4.28320e-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.