!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_NiAlCo__MO_826591359508_000 Supported species : Al Co Ni 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. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.520000457763672 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -9.718950042421372e-01 -9.718950042222612e-01 1.98760e-11 2.68654e-10 2 8.744464604195901e-02 8.744464616073439e-02 1.18775e-10 4.10512e-10 3 -1.015751743622026e+00 -1.015751743647549e+00 2.55236e-11 5.31591e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.238358946018864e+00 -1.238358946023559e+00 4.69447e-12 5.90876e-10 2 2.199179771579691e+00 2.199179771551490e+00 2.82010e-11 9.14478e-10 3 -8.532653596128631e-01 -8.532653596116770e-01 1.18605e-12 9.37551e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.555041157843069e+00 1.555041157806500e+00 3.65683e-11 3.65606e-10 2 -5.620018674290822e-01 -5.620018675375333e-01 1.08451e-10 3.74042e-09 * 3 2.997519616228224e+00 2.997519615785470e+00 4.42754e-10 2.79026e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.285548412200854e+00 -2.285548412244420e+00 4.35665e-11 1.15274e-09 2 -3.786486467982867e-01 -3.786486467834271e-01 1.48596e-11 6.89404e-10 3 -1.736800226153985e+00 -1.736800226284301e+00 1.30316e-10 5.76853e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.857872922436017e-01 6.857872921893257e-01 5.42760e-11 3.74049e-10 2 -7.813791143746255e-01 -7.813791143795848e-01 4.95937e-12 8.71365e-11 3 -3.994813617458248e-01 -3.994813616993635e-01 4.64613e-11 1.51074e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.780044435648765e-01 -8.780044433213788e-01 2.43498e-10 6.32469e-10 2 6.380886295487053e-01 6.380886299245273e-01 3.75822e-10 2.27093e-10 3 1.052646244410823e+00 1.052646244460817e+00 4.99936e-11 1.04152e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.757860353277470e+00 1.757860353059979e+00 2.17490e-10 2.55156e-10 2 2.154188772579451e-01 2.154188773132755e-01 5.53304e-11 6.42207e-10 3 -1.411666868142246e+00 -1.411666868143892e+00 1.64668e-12 2.79760e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.374086465861261e+00 -1.374086464715328e+00 1.14593e-09 2.04012e-09 2 -8.071832444217436e-01 -8.071832441769672e-01 2.44776e-10 9.79244e-10 3 4.918105808643837e-01 4.918105807294829e-01 1.34901e-10 3.04097e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.189163324664983e-01 3.189163323698192e-01 9.66791e-11 6.47124e-10 2 -1.362520785364442e+00 -1.362520785282635e+00 8.18077e-11 6.67315e-10 3 9.208137224443940e-01 9.208137224705278e-01 2.61339e-11 5.96268e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.233212526039894e+00 1.233212526115493e+00 7.55989e-11 1.71158e-10 2 2.174324737819715e-01 2.174324739293438e-01 1.47372e-10 1.53185e-09 3 7.241853009628376e-01 7.241853008903908e-01 7.24468e-11 8.56896e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 9.443455170556463e-01 9.443455168869693e-01 1.68677e-10 1.70626e-09 2 2.638307129439808e+00 2.638307129080570e+00 3.59238e-10 9.01307e-10 3 -2.628592809498175e+00 -2.628592809700691e+00 2.02515e-10 1.41343e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 9.285130339111647e-01 9.285130339435926e-01 3.24279e-11 2.86427e-10 2 -1.095185493005291e+00 -1.095185492929714e+00 7.55775e-11 7.70994e-08 * 3 1.030072077384757e+00 1.030072077443051e+00 5.82934e-11 9.87324e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -8.441405362813427e-01 -8.441405362398086e-01 4.15341e-11 8.69910e-10 2 -1.929086181883129e+00 -1.929086181682423e+00 2.00706e-10 8.53149e-10 3 5.936460912753787e-01 5.936460913316451e-01 5.62664e-11 2.98946e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 8.806742707037898e-01 8.806742704083590e-01 2.95431e-10 1.62423e-10 2 3.450081320010510e-01 3.450081320537428e-01 5.26919e-11 3.63473e-10 3 2.499981733122741e-01 2.499981730933901e-01 2.18884e-10 1.23605e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 6.502765778992844e-01 6.502765778248757e-01 7.44087e-11 2.23966e-09 2 1.433317153959990e+00 1.433317153796340e+00 1.63650e-10 3.87309e-10 3 4.080176310826216e-01 4.080176311354702e-01 5.28486e-11 8.79164e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.958368483911953e-01 -8.958368485907999e-01 1.99605e-10 1.85545e-09 2 -6.752357435547415e-01 -6.752357434763155e-01 7.84259e-11 5.87917e-11 3 1.049777481765172e+00 1.049777481729076e+00 3.60962e-11 2.76770e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 6.014424372845307e-01 6.014424373284206e-01 4.38899e-11 7.58171e-10 2 -6.314649365982408e-01 -6.314649365607151e-01 3.75256e-11 5.01022e-10 3 -1.198537282379155e+00 -1.198537282605642e+00 2.26486e-10 4.99811e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 3.551835281639239e+00 3.551835282172309e+00 5.33070e-10 1.97435e-09 2 -2.002672985104976e+00 -2.002672984939962e+00 1.65014e-10 6.33908e-10 3 1.239507055400327e-01 1.239507058180831e-01 2.78050e-10 1.10717e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.022357522922768e-01 2.022357523006431e-01 8.36634e-12 1.60328e-09 2 -2.557218498242804e-01 -2.557218497979142e-01 2.63661e-11 5.57660e-10 3 2.932902700902941e-01 2.932902699437052e-01 1.46589e-10 1.05889e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 1.020133771273525e-01 1.020133767871935e-01 3.40159e-10 1.99857e-09 2 4.533661706092936e-01 4.533661706158628e-01 6.56919e-12 4.04918e-10 3 1.617152495269760e+00 1.617152495796853e+00 5.27093e-10 4.48227e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.410865673856478e+00 -2.410865673695123e+00 1.61355e-10 1.79485e-09 2 6.099554540122096e-02 6.099554548881223e-02 8.75913e-11 1.11263e-09 3 1.602114869211985e+00 1.602114869298046e+00 8.60614e-11 2.17782e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.526027161596053e-01 3.526027162209397e-01 6.13344e-11 4.96391e-10 2 -5.877564573968742e-01 -5.877564575435428e-01 1.46669e-10 7.92462e-10 3 -1.735139607072554e+00 -1.735139606583822e+00 4.88732e-10 1.11561e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.430819756659254e-01 -7.430819754264842e-01 2.39441e-10 1.02969e-09 2 7.828689607398379e-01 7.828689607785331e-01 3.86952e-11 7.19312e-10 3 -6.414316780043686e-01 -6.414316780579524e-01 5.35838e-11 2.60465e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.695159136798537e+00 -1.695159136725718e+00 7.28182e-11 6.30035e-10 2 -9.879370289826632e-01 -9.879370295477954e-01 5.65132e-10 2.63548e-10 3 3.658555159383066e-01 3.658555159112538e-01 2.70529e-11 1.40223e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.648690435642844e+00 -2.648690435511690e+00 1.31153e-10 5.05586e-10 2 2.418599786309857e+00 2.418599786367955e+00 5.80984e-11 6.67856e-10 3 -1.602424343521077e+00 -1.602424343657475e+00 1.36398e-10 9.88128e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.938149050352646e-01 1.938149048649981e-01 1.70266e-10 8.89123e-10 2 9.028223339097026e-01 9.028223339532752e-01 4.35726e-11 8.43280e-10 3 -2.158387257587392e+00 -2.158387257592806e+00 5.41389e-12 1.09428e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.993946271347513e+00 1.993946271382610e+00 3.50966e-11 3.12885e-10 2 -1.924236253793141e+00 -1.924236253360364e+00 4.32777e-10 5.01422e-10 3 2.162916532158536e+00 2.162916532146708e+00 1.18283e-11 8.86730e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.812010876344562e+00 -1.812010876609254e+00 2.64692e-10 8.70502e-10 2 9.431391591535331e-01 9.431391592265760e-01 7.30429e-11 8.76802e-10 3 8.185519489584360e-01 8.185519489395997e-01 1.88363e-11 1.24724e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 9.618625545780345e-01 9.618625549067934e-01 3.28759e-10 1.18307e-09 2 -1.695727247550778e+00 -1.695727247328264e+00 2.22514e-10 2.68573e-10 3 -2.696732400478727e+00 -2.696732400693544e+00 2.14817e-10 1.46922e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.634455912956767e-02 -1.634455916703719e-02 3.74695e-11 1.13379e-09 2 -7.649146215201000e-01 -7.649146217703449e-01 2.50245e-10 1.03896e-09 3 -9.665324742120964e-01 -9.665324744826762e-01 2.70580e-10 4.23314e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.744727089969135e+00 1.744727089862569e+00 1.06566e-10 1.08736e-09 2 1.586704554187579e+00 1.586704554010840e+00 1.76739e-10 1.50155e-09 3 6.670286698466656e-01 6.670286699524711e-01 1.05805e-10 4.09026e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -8.450841328749243e-01 -8.450841328554948e-01 1.94296e-11 1.24090e-09 2 1.518979133680249e+00 1.518979132879434e+00 8.00816e-10 8.63484e-10 3 1.875395485285607e+00 1.875395485279366e+00 6.24079e-12 5.45370e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 3.33445e-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 Ni | a0 = 3.6179973987646012 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.507080886182296e-01 2.507080887459361e-01 1.27706e-10 9.90483e-10 2 -7.506559526132354e-01 -7.506559525413641e-01 7.18713e-11 3.90965e-10 3 -5.954823205843141e-01 -5.954823205501967e-01 3.41174e-11 4.37326e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.365479960231264e-01 -4.365479962767798e-01 2.53653e-10 2.01268e-10 2 -9.851293784683175e-01 -9.851293784268923e-01 4.14252e-11 9.53080e-08 * 3 4.561093248527369e-01 4.561093252403201e-01 3.87583e-10 1.10519e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 -4.707466146493289e-01 -4.707466146980461e-01 4.87172e-11 2.01497e-10 2 9.758076074690600e-01 9.758076074307190e-01 3.83410e-11 5.19061e-10 3 -3.553464818889943e-01 -3.553464819032769e-01 1.42826e-11 4.09826e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 9.956498968345860e-01 9.956498968676206e-01 3.30346e-11 2.91118e-10 2 1.393416091273385e+00 1.393416091294765e+00 2.13796e-11 1.19137e-09 3 1.759012717268719e+00 1.759012716942018e+00 3.26701e-10 5.30057e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -4.390965186007579e-01 -4.390965185542200e-01 4.65379e-11 5.32433e-10 2 6.579425593933820e-01 6.579425593061162e-01 8.72658e-11 7.11290e-10 3 8.927574775803528e-01 8.927574775809897e-01 6.36824e-13 1.67484e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 3.071444011123763e+00 3.071444011189910e+00 6.61462e-11 6.61249e-10 2 -1.151858128424481e+00 -1.151858128488876e+00 6.43947e-11 2.93541e-10 3 -1.930871105495164e+00 -1.930871105534271e+00 3.91067e-11 1.10005e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 6.994081536522182e-01 6.994081536834323e-01 3.12141e-11 1.82915e-10 2 -1.557821122010381e+00 -1.557821121923746e+00 8.66349e-11 7.72296e-10 3 -1.352371913309291e+00 -1.352371913331483e+00 2.21925e-11 1.20387e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.394589056388118e+00 -2.394589056517885e+00 1.29767e-10 6.39764e-10 2 1.562642833889476e+00 1.562642833913626e+00 2.41496e-11 1.72715e-10 3 1.953752847190711e+00 1.953752847207159e+00 1.64477e-11 8.90939e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.864091482125164e-01 4.864091485250634e-01 3.12547e-10 6.46550e-10 2 -3.150622091391624e-01 -3.150622091414019e-01 2.23949e-12 7.24206e-11 3 9.793430409698265e-01 9.793430409202554e-01 4.95711e-11 1.09592e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 6.081225029349877e-01 6.081225029972983e-01 6.23106e-11 7.77880e-11 2 -1.153791697449132e+00 -1.153791697203995e+00 2.45137e-10 1.56457e-09 3 1.221977647989136e+00 1.221977647699068e+00 2.90068e-10 9.81168e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 8.875300608510882e-01 8.875300605581832e-01 2.92905e-10 7.30433e-10 2 -1.260902982799127e+00 -1.260902982922117e+00 1.22991e-10 1.17964e-09 3 -4.702346573484231e-01 -4.702346573453895e-01 3.03363e-12 1.73977e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.420735671288210e-01 -2.420735671202060e-01 8.61497e-12 1.23595e-09 2 1.192934982143788e+00 1.192934982079250e+00 6.45384e-11 4.65290e-10 3 -1.279492167478456e+00 -1.279492167345517e+00 1.32939e-10 9.46748e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.872168682660417e+00 -1.872168682515477e+00 1.44940e-10 2.41996e-09 2 3.356087738446114e+00 3.356087738150642e+00 2.95472e-10 6.45282e-10 3 -2.387059892593531e-01 -2.387059892109530e-01 4.84001e-11 6.69650e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 -3.947525838575667e-01 -3.947525835472601e-01 3.10307e-10 4.29884e-10 2 9.462717476729317e-01 9.462717475389946e-01 1.33937e-10 1.25521e-09 3 -4.461999819554628e-01 -4.461999819811258e-01 2.56629e-11 3.49972e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.029238380744072e+00 -1.029238380602113e+00 1.41959e-10 1.31402e-09 2 -1.243174922784496e+00 -1.243174922786482e+00 1.98574e-12 4.31633e-10 3 1.798829393418260e+00 1.798829393399888e+00 1.83722e-11 1.30921e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -3.200463502006141e+00 -3.200463502430801e+00 4.24660e-10 1.38125e-10 2 -7.394647548618896e-01 -7.394647549235562e-01 6.16667e-11 6.93276e-10 3 -2.832124185280409e+00 -2.832124185293761e+00 1.33515e-11 1.82976e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 7.741643225697573e-01 7.741643219446828e-01 6.25075e-10 2.60655e-10 2 1.023207597392287e+00 1.023207597379821e+00 1.24660e-11 2.12797e-09 3 -8.006627686063914e-01 -8.006627686228562e-01 1.64648e-11 8.50075e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.686729317552597e-02 -5.686729336982227e-02 1.94296e-10 1.48099e-09 2 2.906771798992239e+00 2.906771798996707e+00 4.46843e-12 2.43178e-10 3 -4.159219702309760e+00 -4.159219702421715e+00 1.11955e-10 2.89707e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.575130209242371e+00 1.575130209674133e+00 4.31762e-10 7.99703e-10 2 -3.212088336159845e+00 -3.212088335779066e+00 3.80779e-10 6.91403e-10 3 2.010245292776608e+00 2.010245292835344e+00 5.87366e-11 1.14533e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.632312922701247e+00 -2.632312923168822e+00 4.67575e-10 7.47328e-10 2 2.576302989769871e+00 2.576302989814538e+00 4.46660e-11 2.04208e-10 3 9.943007397639246e-01 9.943007397323915e-01 3.15331e-11 4.75301e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 1.357682788036841e+00 1.357682787931809e+00 1.05031e-10 8.49556e-10 2 -2.087632641880969e+00 -2.087632641900873e+00 1.99041e-11 1.97027e-09 3 1.258949126288812e+00 1.258949126544946e+00 2.56134e-10 4.09914e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -2.527656742228662e-01 -2.527656748764344e-01 6.53568e-10 1.98626e-10 2 1.693208902557143e+00 1.693208902598865e+00 4.17220e-11 3.28115e-09 3 -2.328345064986747e-01 -2.328345063903229e-01 1.08352e-10 1.20431e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 7.254849054404812e-01 7.254849053669075e-01 7.35737e-11 1.34259e-09 2 -9.993569269952478e-01 -9.993569267651904e-01 2.30057e-10 6.40813e-10 3 -3.506022391883633e-02 -3.506022379211136e-02 1.26725e-10 4.23335e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.390896999269929e+00 -1.390896999235842e+00 3.40870e-11 1.64026e-09 2 1.527482368309820e+00 1.527482368253229e+00 5.65910e-11 7.49428e-10 3 1.088827117764415e+00 1.088827117444426e+00 3.19988e-10 2.21411e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.049578423708964e+00 -1.049578423704888e+00 4.07674e-12 4.60654e-11 2 -2.585066975282125e+00 -2.585066975358213e+00 7.60876e-11 1.01035e-09 3 -1.400576203068755e+00 -1.400576203122219e+00 5.34641e-11 1.64481e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -9.507144910956240e-01 -9.507144907991110e-01 2.96513e-10 1.45195e-09 2 1.634160659861935e+00 1.634160659576500e+00 2.85435e-10 1.21337e-09 3 -1.780599786256654e+00 -1.780599786403840e+00 1.47185e-10 4.21266e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.192988266404154e-01 9.192988266575065e-01 1.70911e-11 6.65938e-10 2 -2.229454465035104e+00 -2.229454464943895e+00 9.12093e-11 1.13635e-09 3 2.212189933221748e+00 2.212189933306624e+00 8.48761e-11 1.68427e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 2.827719690759867e-01 2.827719690816388e-01 5.65209e-12 4.76040e-08 * 2 6.435009979027885e-01 6.435009978054270e-01 9.73615e-11 1.89399e-10 3 2.731907306072484e-01 2.731907307955500e-01 1.88302e-10 1.26631e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.069824745632515e+00 1.069824745799240e+00 1.66725e-10 1.62421e-10 2 -2.042116029195037e+00 -2.042116028980721e+00 2.14316e-10 1.02067e-09 3 -2.317995801137794e+00 -2.317995801236210e+00 9.84159e-11 5.37010e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 2.617256553520299e+00 2.617256553476448e+00 4.38507e-11 1.56087e-09 2 -8.742026992732952e-01 -8.742026995090947e-01 2.35799e-10 1.00442e-09 3 2.395968410549778e+00 2.395968410376951e+00 1.72828e-10 1.77252e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -7.759182639202201e-01 -7.759182640764379e-01 1.56218e-10 9.34250e-10 2 -4.960356679412973e-01 -4.960356679392374e-01 2.05991e-12 1.34293e-09 3 -8.350170695680177e-01 -8.350170695543212e-01 1.36965e-11 1.12981e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.267844787766668e+00 1.267844787776233e+00 9.56524e-12 5.01525e-10 2 1.594076015238924e+00 1.594076014889329e+00 3.49594e-10 1.53437e-09 3 1.767341063722477e+00 1.767341063671484e+00 5.09934e-11 1.92984e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 3.61449e-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.