!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KoLee_2013_VPdY__MO_046547823135_002 Supported species : Pd V Y 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 = Pd | a0 = 3.889087677001953 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 4.461756132801550e-01 4.461756131343811e-01 1.45774e-10 5.44154e-10 2 -3.065851841179411e-01 -3.065851841332817e-01 1.53407e-11 1.19604e-10 3 -3.438366511999038e-01 -3.438366512469321e-01 4.70284e-11 4.04490e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.921794152663554e-01 -1.921794153028216e-01 3.64662e-11 8.01825e-10 2 7.111043672861029e-01 7.111043672824653e-01 3.63765e-12 1.95748e-10 3 3.550733922078166e-02 3.550733925020544e-02 2.94238e-11 4.01752e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 1.205360117948765e+00 1.205360117956607e+00 7.84195e-12 1.82364e-10 2 -5.436819860813678e-01 -5.436819860590670e-01 2.23007e-11 2.09263e-10 3 4.549998030222836e-01 4.549998030466174e-01 2.43338e-11 3.25867e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 2.102014963251922e-01 2.102014963252744e-01 8.22120e-14 2.36160e-10 2 1.153824458574075e+00 1.153824458573425e+00 6.50591e-13 1.10970e-10 3 6.975290879319908e-01 6.975290879086382e-01 2.33525e-11 4.42785e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.060408165456906e-01 -1.060408165502251e-01 4.53453e-12 1.88822e-10 2 3.504107813237257e-01 3.504107813220641e-01 1.66156e-12 1.92039e-10 3 4.879914767555184e-01 4.879914767805227e-01 2.50043e-11 2.58281e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -9.709529969878847e-02 -9.709529971306043e-02 1.42720e-11 4.39056e-09 * 2 5.121667963332117e-01 5.121667963310065e-01 2.20524e-12 3.35480e-09 * 3 5.255579663292682e-01 5.255579663310272e-01 1.75904e-12 3.74019e-09 * ----------------------------------------------------------------------------------------------------- 7 Pd 1 -5.060432679999008e-01 -5.060432679793617e-01 2.05391e-11 7.34272e-11 2 -3.541482462016831e+00 -3.541482462012437e+00 4.39337e-12 2.02561e-10 3 -3.866447030976050e+00 -3.866447030986286e+00 1.02363e-11 1.02916e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.957848552290448e+00 -1.957848552362965e+00 7.25173e-11 1.51982e-10 2 -2.694121048853672e+00 -2.694121048860744e+00 7.07212e-12 1.54738e-10 3 -9.896679888543409e-01 -9.896679888383272e-01 1.60137e-11 6.43899e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 2.932291446718837e-01 2.932291445813450e-01 9.05387e-11 1.44346e-08 * 2 -1.312120560167922e+00 -1.312120560191790e+00 2.38680e-11 4.29086e-10 3 -6.725232788661408e-01 -6.725232788658434e-01 2.97429e-13 5.13052e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -1.049945796379862e+00 -1.049945796380097e+00 2.35367e-13 1.63335e-10 2 4.643730947725332e-01 4.643730947437503e-01 2.87829e-11 1.73649e-10 3 -1.148049124577081e+00 -1.148049124571863e+00 5.21738e-12 6.32470e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -6.340277431088367e-01 -6.340277431504793e-01 4.16426e-11 2.08901e-10 2 -9.825903588560589e-01 -9.825903588524307e-01 3.62821e-12 7.06983e-11 3 -3.564575107029868e-01 -3.564575107294757e-01 2.64889e-11 8.81851e-11 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -4.045935726811487e-01 -4.045935726850284e-01 3.87973e-12 2.57635e-10 2 1.170887631928048e+00 1.170887631925723e+00 2.32503e-12 2.30115e-10 3 3.718853417448358e-01 3.718853417771829e-01 3.23471e-11 7.97459e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -2.126185917696933e+00 -2.126185917635421e+00 6.15117e-11 3.75010e-10 2 -2.110715256544402e+00 -2.110715256578794e+00 3.43920e-11 3.56084e-10 3 -4.244038115212769e+00 -4.244038115270349e+00 5.75806e-11 3.83693e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -2.410403394679912e-01 -2.410403395168216e-01 4.88304e-11 7.92600e-11 2 8.996244269128791e-01 8.996244269126122e-01 2.66898e-13 4.91880e-11 3 2.812721024598048e-01 2.812721024865025e-01 2.66976e-11 2.66626e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 4.697038264987814e+00 4.697038264985813e+00 2.00107e-12 8.64159e-10 2 -2.694285484917922e+00 -2.694285484960341e+00 4.24198e-11 8.33961e-10 3 1.163276538473987e+00 1.163276538559877e+00 8.58893e-11 9.97523e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 8.284785097491522e-01 8.284785097629104e-01 1.37582e-11 1.18812e-10 2 3.128350728012357e+00 3.128350727995510e+00 1.68474e-11 3.42322e-11 3 8.983757398106769e-01 8.983757398224511e-01 1.17742e-11 1.45082e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -4.061449495273620e-01 -4.061449495181402e-01 9.22185e-12 2.33208e-10 2 -5.012973710214998e-01 -5.012973710142596e-01 7.24021e-12 2.25716e-09 * 3 -9.846937049887212e-01 -9.846937049539077e-01 3.48135e-11 3.64531e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 6.886332836382196e-01 6.886332836966741e-01 5.84545e-11 6.01330e-10 2 1.717980274504265e+00 1.717980274486745e+00 1.75195e-11 2.49622e-10 3 3.758366081149081e-01 3.758366081101467e-01 4.76141e-12 1.11127e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.187025206991877e+00 1.187025207060611e+00 6.87339e-11 8.31078e-09 * 2 -7.673652960642343e-01 -7.673652960575473e-01 6.68698e-12 1.39668e-10 3 8.898252781512228e-02 8.898252781122627e-02 3.89601e-12 1.10100e-08 * ----------------------------------------------------------------------------------------------------- 20 Pd 1 -6.439151146062233e-01 -6.439151146233230e-01 1.70997e-11 8.07389e-09 * 2 1.644804976140567e+00 1.644804976142400e+00 1.83320e-12 4.88125e-09 * 3 4.139081935641495e-01 4.139081935445919e-01 1.95576e-11 7.88629e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -7.509462655446028e-01 -7.509462655716449e-01 2.70421e-11 6.93866e-10 2 1.914157638921206e-01 1.914157639399761e-01 4.78554e-11 1.21860e-10 3 -7.665984468058666e-02 -7.665984466038579e-02 2.02009e-11 1.03518e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 6.918343989011686e-01 6.918343989184522e-01 1.72836e-11 1.00395e-10 2 4.784036919723823e+00 4.784036919725097e+00 1.27454e-12 7.61986e-11 3 4.082974853005625e+00 4.082974853024166e+00 1.85407e-11 7.84279e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -6.178851803982489e-01 -6.178851803928310e-01 5.41789e-12 2.04712e-10 2 4.545781221965018e-01 4.545781221919094e-01 4.59244e-12 7.13856e-11 3 -5.076688616718046e-01 -5.076688617205478e-01 4.87432e-11 1.29674e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 1.433003154089222e-01 1.433003154224707e-01 1.35485e-11 1.36977e-10 2 2.473656442825437e-01 2.473656440971106e-01 1.85433e-10 1.55461e-11 3 -9.575779109891043e-01 -9.575779109391386e-01 4.99657e-11 1.07384e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -5.620478966238751e-01 -5.620478966220601e-01 1.81499e-12 2.13996e-10 2 -9.335156749934743e-01 -9.335156750676976e-01 7.42233e-11 1.19046e-10 3 8.576839137029507e-01 8.576839136690975e-01 3.38533e-11 1.83862e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.184233637043574e+00 -1.184233637070549e+00 2.69749e-11 1.18557e-09 2 1.389424579130415e+00 1.389424579110860e+00 1.95557e-11 8.84304e-11 3 -3.780765060439826e-01 -3.780765061241899e-01 8.02073e-11 1.18725e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 2.467644833878068e+00 2.467644833877590e+00 4.77396e-13 3.92701e-10 2 -4.791687072639879e+00 -4.791687072632076e+00 7.80265e-12 8.57359e-11 3 6.649094479497218e-01 6.649094479878862e-01 3.81644e-11 1.08170e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -2.212638662636141e+00 -2.212638662651894e+00 1.57536e-11 1.82085e-11 2 2.598812565242913e+00 2.598812565231685e+00 1.12288e-11 6.82196e-09 * 3 -7.341921485583799e-01 -7.341921485408454e-01 1.75345e-11 2.67975e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -4.499720067959541e-01 -4.499720068828605e-01 8.69064e-11 2.69415e-10 2 -1.415212249414398e+00 -1.415212249412595e+00 1.80278e-12 2.37760e-10 3 2.311021018016041e+00 2.311021017947378e+00 6.86637e-11 4.53685e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 3.030400346184579e-01 3.030400346158181e-01 2.63978e-12 1.39314e-10 2 1.042445870666523e+00 1.042445870562464e+00 1.04059e-10 2.01779e-10 3 1.360850699173216e+00 1.360850699144776e+00 2.84404e-11 3.68997e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.724516367774133e-01 1.724516367998923e-01 2.24790e-11 1.26017e-10 2 -7.012033698722684e-01 -7.012033698742720e-01 2.00362e-12 8.86713e-12 3 -4.107142734587476e-01 -4.107142734623318e-01 3.58419e-12 1.99278e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 8.083715771348469e-01 8.083715770591324e-01 7.57144e-11 2.77534e-10 2 8.342563746392626e-01 8.342563746622773e-01 2.30147e-11 3.10164e-10 3 5.980402936897166e-01 5.980402936302518e-01 5.94648e-11 3.56862e-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 = 2, direction = 3: |F_model - F_numer| error = ----------------------- = 8.28667e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 7.096563440339612e-01 7.096563440315905e-01 2.37066e-12 7.94350e-11 2 5.862573853596382e-01 5.862573853999706e-01 4.03324e-11 1.23900e-10 3 6.041895442582755e-01 6.041895442547213e-01 3.55427e-12 8.27737e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.928829923546054e-01 -1.928829923497830e-01 4.82242e-12 2.30388e-11 2 -8.630399392690744e-02 -8.630399392503574e-02 1.87170e-12 4.29185e-11 3 1.223041490364373e+00 1.223041490352383e+00 1.19906e-11 1.82734e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 3.421621715194294e-02 3.421621714616373e-02 5.77922e-12 4.53029e-11 2 9.703836931956404e-01 9.703836932024439e-01 6.80345e-12 7.65570e-11 3 -3.166843275165058e-01 -3.166843275128335e-01 3.67228e-12 3.05126e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 5.502620453734665e-01 5.502620453727456e-01 7.20868e-13 2.17415e-11 2 -3.657466115455392e-01 -3.657466115338160e-01 1.17232e-11 1.61701e-10 3 7.365745743898741e-02 7.365745741469584e-02 2.42916e-11 9.85087e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 -5.962516631415604e-02 -5.962516635946871e-02 4.53127e-11 1.01853e-10 2 5.592086429703632e-01 5.592086429808082e-01 1.04450e-11 2.89857e-10 3 4.265344982166039e-01 4.265344982189131e-01 2.30926e-12 1.09684e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -6.101642990631884e-01 -6.101642990419741e-01 2.12143e-11 1.83019e-10 2 1.220711813629731e-02 1.220711811445362e-02 2.18437e-11 1.43678e-09 * 3 4.676331191985135e-01 4.676331192159690e-01 1.74555e-11 1.05872e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -8.713653208387499e-02 -8.713653208228443e-02 1.59056e-12 1.18918e-10 2 1.825975573537560e-01 1.825975573586850e-01 4.92900e-12 1.32778e-09 * 3 9.169911705323679e-03 9.169911705439078e-03 1.15399e-13 1.70822e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 -1.008622099455492e+00 -1.008622099455871e+00 3.78142e-13 1.07786e-10 2 8.354622985167909e-01 8.354622985022397e-01 1.45511e-11 1.87652e-10 3 -2.389217200765829e-01 -2.389217200767988e-01 2.15855e-13 1.56387e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.435051837490393e-01 7.435051837632513e-01 1.42120e-11 4.95576e-11 2 2.292451665068740e-01 2.292451664964175e-01 1.04565e-11 3.23850e-11 3 4.010072956488412e-01 4.010072956492105e-01 3.69316e-13 1.87694e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.773277347079031e-01 -1.773277347075892e-01 3.13888e-13 1.57478e-11 2 -8.039892727492222e-01 -8.039892727676642e-01 1.84420e-11 1.34521e-10 3 7.039840129729958e-01 7.039840129906698e-01 1.76740e-11 5.56147e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.035096142607110e+00 -1.035096142613947e+00 6.83742e-12 1.50796e-10 2 -3.293070439356468e-01 -3.293070439203408e-01 1.53060e-11 2.87422e-11 3 -1.187078121293358e+00 -1.187078121303313e+00 9.95537e-12 2.41649e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 7.443314070752270e-01 7.443314071021135e-01 2.68865e-11 1.05917e-10 2 -7.309563092497402e-01 -7.309563092638828e-01 1.41426e-11 1.06545e-10 3 -1.318355681779734e-01 -1.318355681635749e-01 1.43985e-11 4.79816e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 5.408419544562935e-02 5.408419551906775e-02 7.34384e-11 8.51351e-10 2 -2.151580300558820e-01 -2.151580300387360e-01 1.71460e-11 6.21077e-09 * 3 6.209685482025258e-01 6.209685481998666e-01 2.65921e-12 3.17651e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -2.994263237686212e-02 -2.994263237248316e-02 4.37896e-12 1.30087e-10 2 -6.314303729564937e-01 -6.314303729564543e-01 3.94129e-14 3.78402e-10 3 1.005302501068725e-01 1.005302501146293e-01 7.75680e-12 5.00339e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.156563476431326e-01 -1.156563476204267e-01 2.27059e-11 4.01855e-10 2 1.085883741245843e-01 1.085883741775253e-01 5.29410e-11 2.04725e-10 3 -2.906444646726132e-01 -2.906444646493433e-01 2.32699e-11 3.83436e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 -2.528266224218344e-01 -2.528266224467458e-01 2.49114e-11 1.24365e-10 2 2.106978917266315e-01 2.106978917132902e-01 1.33413e-11 6.10412e-11 3 3.418900723455816e-01 3.418900723161973e-01 2.93843e-11 1.13368e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 6.374428798367588e-01 6.374428798348676e-01 1.89126e-12 4.55065e-11 2 6.058436766504700e-01 6.058436766477434e-01 2.72660e-12 1.12058e-10 3 -5.615506763903963e-02 -5.615506763223357e-02 6.80606e-12 7.18019e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -7.939954770653184e-01 -7.939954771098009e-01 4.44825e-11 1.80351e-11 2 -1.583868722141682e+00 -1.583868722212788e+00 7.11053e-11 7.19289e-11 3 -1.234560299968389e+00 -1.234560299939762e+00 2.86271e-11 1.51329e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -9.138839506350123e-02 -9.138839506783233e-02 4.33110e-12 3.36813e-10 2 5.860894618352680e-01 5.860894618675606e-01 3.22926e-11 4.70636e-10 3 -6.030021691010091e-01 -6.030021691090387e-01 8.02958e-12 6.70289e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 2.439339062594099e-01 2.439339062389415e-01 2.04685e-11 3.32641e-11 2 -1.512257768577320e-01 -1.512257769203210e-01 6.25890e-11 1.33973e-09 * 3 -4.592038423951257e-01 -4.592038423923875e-01 2.73825e-12 6.79456e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 1.102849063373206e-01 1.102849063205585e-01 1.67620e-11 3.62732e-11 2 5.767560572181936e-01 5.767560572035688e-01 1.46247e-11 1.54117e-10 3 4.552316293598702e-01 4.552316293736250e-01 1.37549e-11 2.23914e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -6.719232191115765e-01 -6.719232191102148e-01 1.36169e-12 3.31074e-10 2 -4.566714168563324e-01 -4.566714168500378e-01 6.29463e-12 2.03280e-11 3 3.262066944959647e-01 3.262066944980528e-01 2.08811e-12 2.04083e-10 ----------------------------------------------------------------------------------------------------- 23 V 1 -5.563774332195288e-01 -5.563774331915868e-01 2.79420e-11 1.46055e-10 2 6.067943486125614e-01 6.067943485944578e-01 1.81036e-11 1.31158e-10 3 -5.654575737992951e-01 -5.654575737845169e-01 1.47782e-11 1.51507e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 8.804604239692165e-01 8.804604239776463e-01 8.42981e-12 7.36689e-10 2 -3.339040916323397e-01 -3.339040916503830e-01 1.80433e-11 1.35471e-11 3 -1.324921498718189e-01 -1.324921498891863e-01 1.73673e-11 9.47216e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 7.037211485899091e-01 7.037211486084304e-01 1.85213e-11 5.30757e-11 2 3.199596170407476e-01 3.199596170600470e-01 1.92994e-11 1.01812e-10 3 1.630689633765005e-01 1.630689633842920e-01 7.79152e-12 1.68919e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -4.185948318892800e-01 -4.185948319220332e-01 3.27532e-11 1.01570e-10 2 -8.476901096979710e-02 -8.476901096643802e-02 3.35908e-12 6.29632e-11 3 -2.128008476438368e-01 -2.128008476468787e-01 3.04193e-12 5.30688e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -8.442987459591544e-01 -8.442987459443083e-01 1.48461e-11 3.95732e-10 2 6.210467476206781e-01 6.210467476305337e-01 9.85556e-12 3.68896e-10 3 8.279310909459923e-01 8.279310909447272e-01 1.26510e-12 2.21269e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 6.813760286739807e-01 6.813760286723697e-01 1.61104e-12 3.01133e-10 2 -7.840223763276162e-01 -7.840223763341987e-01 6.58251e-12 1.35124e-10 3 -7.296917931361449e-01 -7.296917930959839e-01 4.01610e-11 4.98455e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 1.623970450002815e+00 1.623970449995413e+00 7.40186e-12 8.73102e-11 2 4.722464508573174e-01 4.722464508698627e-01 1.25454e-11 3.28731e-10 3 4.736922972234422e-01 4.736922971558963e-01 6.75460e-11 8.98846e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -4.492160469625988e-01 -4.492160469424250e-01 2.01738e-11 7.50796e-10 2 -5.405505674210032e-01 -5.405505674107577e-01 1.02455e-11 3.58821e-11 3 1.537801228433342e-01 1.537801228095947e-01 3.37395e-11 1.92779e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -5.671931329990921e-01 -5.671931329370576e-01 6.20345e-11 6.77843e-11 2 -8.011821986488016e-02 -8.011821983699725e-02 2.78829e-11 3.91765e-11 3 -5.897814533254684e-01 -5.897814533221517e-01 3.31668e-12 1.34437e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 2.450227147995338e-01 2.450227148039769e-01 4.44311e-12 2.53432e-10 2 -3.053626712349974e-01 -3.053626712725870e-01 3.75895e-11 3.40543e-10 3 -6.242076000868375e-01 -6.242076000796966e-01 7.14095e-12 7.99855e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 1.35785e-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 = Y | a0 = 5.117243766784668 | (Configuration in file "config-Y.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 -3.619184022360782e-01 -3.619184022387414e-01 2.66320e-12 2.25364e-10 2 -2.384078099042597e-01 -2.384078098903122e-01 1.39476e-11 2.31075e-11 3 -1.839170895505571e-01 -1.839170895496685e-01 8.88567e-13 2.91752e-11 ----------------------------------------------------------------------------------------------------- 2 Y 1 -5.908583824694522e-02 -5.908583822607748e-02 2.08677e-11 6.40917e-10 2 4.513799200935981e-01 4.513799200930004e-01 5.97689e-13 3.14065e-11 3 -2.591918294599527e-02 -2.591918293511527e-02 1.08800e-11 1.22513e-10 ----------------------------------------------------------------------------------------------------- 3 Y 1 -5.686240555844883e-01 -5.686240555821426e-01 2.34568e-12 2.38126e-10 2 -3.433488133059073e-01 -3.433488133106254e-01 4.71806e-12 8.50848e-11 3 -2.681106440683195e-01 -2.681106440745823e-01 6.26288e-12 1.48868e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 3.824856937906047e-01 3.824856937838624e-01 6.74227e-12 6.76795e-11 2 -1.849161539430681e-01 -1.849161539500657e-01 6.99762e-12 1.70476e-10 3 1.832871269244762e-01 1.832871269300119e-01 5.53566e-12 1.01051e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 1.960624736454958e-01 1.960624736451630e-01 3.32845e-13 9.06711e-11 2 -1.549834049499445e-01 -1.549834049343962e-01 1.55483e-11 1.36273e-10 3 -9.135903977085473e-02 -9.135903978161596e-02 1.07612e-11 1.01009e-10 ----------------------------------------------------------------------------------------------------- 6 Y 1 9.951482780845484e-02 9.951482785231922e-02 4.38644e-11 1.13469e-10 2 -1.543409318005338e-01 -1.543409318071652e-01 6.63147e-12 1.35497e-10 3 -1.245677838965499e-01 -1.245677839272889e-01 3.07390e-11 1.03365e-09 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.414634776093252e-01 2.414634776036520e-01 5.67321e-12 8.59069e-11 2 -2.485784109405737e-01 -2.485784109290939e-01 1.14798e-11 1.54249e-09 * 3 -3.801438974456646e-01 -3.801438974496710e-01 4.00641e-12 1.13841e-10 ----------------------------------------------------------------------------------------------------- 8 Y 1 2.178318506817774e-01 2.178318506652261e-01 1.65514e-11 2.26068e-10 2 -8.468992617899720e-01 -8.468992617986718e-01 8.69982e-12 2.00099e-10 3 -3.671814605516870e-01 -3.671814605311394e-01 2.05476e-11 1.83072e-10 ----------------------------------------------------------------------------------------------------- 9 Y 1 -2.536376618077605e-01 -2.536376618136229e-01 5.86237e-12 5.39981e-10 2 -3.125199188477093e-01 -3.125199188417287e-01 5.98060e-12 2.45916e-10 3 -1.251137211093407e-01 -1.251137211265951e-01 1.72544e-11 3.41124e-10 ----------------------------------------------------------------------------------------------------- 10 Y 1 2.267717641436840e-01 2.267717641522101e-01 8.52604e-12 4.07561e-11 2 8.931191367482148e-02 8.931191367893777e-02 4.11629e-12 1.09380e-10 3 3.451113809640269e-02 3.451113811874777e-02 2.23451e-11 3.76385e-10 ----------------------------------------------------------------------------------------------------- 11 Y 1 -7.971085348090459e-01 -7.971085348186999e-01 9.65406e-12 6.44754e-10 2 7.162214888755853e-01 7.162214888582681e-01 1.73173e-11 7.26664e-10 3 -5.225178870856083e-01 -5.225178870776281e-01 7.98017e-12 5.93652e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -2.037453827081940e-01 -2.037453827090242e-01 8.30197e-13 1.38441e-10 2 2.398003653226921e-01 2.398003653235914e-01 8.99253e-13 7.10014e-11 3 1.228137820715744e-01 1.228137820780162e-01 6.44183e-12 6.79431e-11 ----------------------------------------------------------------------------------------------------- 13 Y 1 1.449096081493408e-01 1.449096081506469e-01 1.30604e-12 1.09986e-10 2 1.275185421054870e-01 1.275185421225108e-01 1.70238e-11 1.72652e-10 3 1.274779587373570e-01 1.274779587169496e-01 2.04075e-11 1.49651e-10 ----------------------------------------------------------------------------------------------------- 14 Y 1 5.831543016866356e-01 5.831543016940208e-01 7.38520e-12 2.46924e-10 2 1.475521592686375e-01 1.475521592599599e-01 8.67764e-12 3.69997e-10 3 -5.891034254386847e-01 -5.891034254305193e-01 8.16536e-12 1.29730e-09 * ----------------------------------------------------------------------------------------------------- 15 Y 1 -4.664132531375401e-02 -4.664132530638841e-02 7.36559e-12 1.59529e-10 2 1.887653567924445e-01 1.887653567797437e-01 1.27009e-11 1.27649e-09 * 3 5.865580767968218e-02 5.865580773032004e-02 5.06379e-11 1.72458e-10 ----------------------------------------------------------------------------------------------------- 16 Y 1 -4.499009764917700e-01 -4.499009764918978e-01 1.27842e-13 1.80903e-11 2 -5.490073067966410e-02 -5.490073067953190e-02 1.32200e-13 7.57575e-11 3 6.061776172448717e-01 6.061776172345966e-01 1.02751e-11 2.81334e-10 ----------------------------------------------------------------------------------------------------- 17 Y 1 -4.804419992293477e-02 -4.804419995759442e-02 3.46597e-11 7.87216e-11 2 1.939438855717545e-02 1.939438855430661e-02 2.86884e-12 9.18456e-11 3 -9.590694495082254e-02 -9.590694495422360e-02 3.40106e-12 1.39869e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 -1.018938024216766e+00 -1.018938024233875e+00 1.71092e-11 2.21765e-10 2 1.710513979308704e-01 1.710513978529346e-01 7.79359e-11 1.69940e-09 * 3 3.249243311783019e-01 3.249243311935448e-01 1.52429e-11 7.97961e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 -2.199719733392683e-02 -2.199719732412333e-02 9.80349e-12 3.46769e-11 2 -1.304983535564199e-01 -1.304983535311603e-01 2.52596e-11 7.17638e-11 3 1.153889690026594e-01 1.153889690073309e-01 4.67150e-12 1.62667e-10 ----------------------------------------------------------------------------------------------------- 20 Y 1 1.506071096952805e-01 1.506071096943819e-01 8.98615e-13 1.21784e-09 * 2 1.490956991488147e-01 1.490956991759995e-01 2.71848e-11 2.54538e-10 3 9.690151719334142e-02 9.690151719763423e-02 4.29282e-12 6.64471e-10 ----------------------------------------------------------------------------------------------------- 21 Y 1 6.678686961896265e-01 6.678686962213874e-01 3.17609e-11 5.28413e-10 2 -1.487181487106075e-01 -1.487181486941060e-01 1.65015e-11 7.01682e-10 3 5.902083299763363e-01 5.902083299590938e-01 1.72425e-11 1.60235e-10 ----------------------------------------------------------------------------------------------------- 22 Y 1 3.409576557614215e-02 3.409576561752815e-02 4.13860e-11 1.20362e-10 2 2.758052625860314e-01 2.758052625897270e-01 3.69554e-12 1.02304e-10 3 5.667083549595476e-01 5.667083549367954e-01 2.27522e-11 6.04277e-10 ----------------------------------------------------------------------------------------------------- 23 Y 1 -1.099563947331485e-02 -1.099563947639884e-02 3.08399e-12 1.01223e-10 2 6.214305935125026e-02 6.214305934241321e-02 8.83705e-12 2.84432e-10 3 3.658349700982916e-02 3.658349702890008e-02 1.90709e-11 2.60612e-11 ----------------------------------------------------------------------------------------------------- 24 Y 1 -2.546743645821485e-02 -2.546743643833188e-02 1.98830e-11 1.85309e-09 * 2 -4.002165027932909e-01 -4.002165027804231e-01 1.28678e-11 1.65402e-10 3 -4.935287839993978e-01 -4.935287839797227e-01 1.96751e-11 1.52050e-09 * ----------------------------------------------------------------------------------------------------- 25 Y 1 -6.692638616820547e-02 -6.692638616291559e-02 5.28988e-12 3.75212e-10 2 -4.978720955331642e-01 -4.978720956131545e-01 7.99903e-11 2.46342e-10 3 -2.505443031301233e-01 -2.505443031356255e-01 5.50227e-12 2.48527e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 5.310995900373818e-01 5.310995900106651e-01 2.67167e-11 2.01314e-10 2 -3.999788455350358e-02 -3.999788454515830e-02 8.34528e-12 7.27423e-11 3 8.205859067585496e-02 8.205859059816799e-02 7.76870e-11 2.10595e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 -4.519725940371912e-02 -4.519725941338198e-02 9.66286e-12 1.95057e-10 2 -2.340615244056417e-02 -2.340615246257990e-02 2.20157e-11 1.11851e-09 3 -2.788998746149400e-01 -2.788998745880985e-01 2.68416e-11 9.37077e-11 ----------------------------------------------------------------------------------------------------- 28 Y 1 -2.054967081297235e-01 -2.054967081179991e-01 1.17245e-11 2.98996e-11 2 2.241138632284726e-01 2.241138632368974e-01 8.42482e-12 3.63306e-10 3 3.154702567051864e-01 3.154702567387654e-01 3.35790e-11 1.63336e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 5.528695513518173e-01 5.528695513226263e-01 2.91910e-11 1.57347e-09 * 2 8.661256733294669e-01 8.661256733427353e-01 1.32684e-11 6.65597e-10 3 5.667120825188844e-01 5.667120825025496e-01 1.63348e-11 1.91601e-10 ----------------------------------------------------------------------------------------------------- 30 Y 1 6.069758639829403e-02 6.069758640265299e-02 4.35895e-12 3.65508e-10 2 1.762942931863563e-01 1.762942931774834e-01 8.87296e-12 2.84189e-10 3 -4.333513700124370e-01 -4.333513700076426e-01 4.79439e-12 8.86518e-11 ----------------------------------------------------------------------------------------------------- 31 Y 1 3.533602201917652e-01 3.533602202025395e-01 1.07743e-11 6.03455e-11 2 -4.291679994961208e-01 -4.291679994437039e-01 5.24169e-11 2.87528e-10 3 3.914605919822334e-01 3.914605920170586e-01 3.48252e-11 1.94601e-10 ----------------------------------------------------------------------------------------------------- 32 Y 1 -2.590674886507844e-01 -2.590674886448692e-01 5.91527e-12 6.97273e-11 2 3.041991897935992e-01 3.041991897865258e-01 7.07345e-12 6.27264e-11 3 1.082545661444319e-02 1.082545662668313e-02 1.22399e-11 1.12781e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.21382e-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 = Pd V Y | a0 = 4.209042745181069 | (Configuration in file "config-PdVY.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 1.143454191244774e-01 1.143454191244811e-01 3.66374e-15 8.50528e-12 2 -1.844971417173542e-01 -1.844971417174685e-01 1.14325e-13 2.05182e-10 3 -1.364468848345028e-01 -1.364468848286732e-01 5.82959e-12 2.90552e-11 ----------------------------------------------------------------------------------------------------- 2 Y 1 8.962210134862229e-01 8.962210134843118e-01 1.91103e-12 1.21557e-10 2 -1.821307802665348e+00 -1.821307802690358e+00 2.50100e-11 1.74504e-10 3 -2.232839230806445e+00 -2.232839230779991e+00 2.64544e-11 1.77076e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 1.155560386472613e+00 1.155560386480037e+00 7.42428e-12 5.46705e-09 * 2 -1.927909439568445e+00 -1.927909439609267e+00 4.08218e-11 2.13515e-10 3 -1.716365710962686e+00 -1.716365710966510e+00 3.82361e-12 1.75210e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 -1.835724129369846e+00 -1.835724129356666e+00 1.31801e-11 2.12691e-10 2 1.117603740916958e+00 1.117603740973660e+00 5.67015e-11 1.37923e-10 3 9.547920484352644e-01 9.547920483982814e-01 3.69831e-11 3.25678e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 -4.935424097017782e-01 -4.935424097030116e-01 1.23346e-12 7.01325e-10 2 2.634948274114553e-01 2.634948274327520e-01 2.12967e-11 2.06984e-09 * 3 -1.054678088060935e+00 -1.054678088048835e+00 1.21001e-11 7.16809e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -5.723012282129545e-01 -5.723012282134158e-01 4.61298e-13 5.01257e-11 2 4.287999848675134e-01 4.287999848683506e-01 8.37164e-13 3.19820e-11 3 -8.937468642521929e-02 -8.937468641840081e-02 6.81848e-12 3.08988e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.767355176796741e+00 2.767355176789245e+00 7.49623e-12 2.16019e-10 2 -2.553914028425840e+00 -2.553914028388883e+00 3.69567e-11 4.26319e-10 3 -4.746394175988245e-01 -4.746394176037371e-01 4.91263e-12 3.40887e-10 ----------------------------------------------------------------------------------------------------- 8 Y 1 2.134436417655027e+00 2.134436417655662e+00 6.34603e-13 1.42497e-10 2 1.794408416806525e+00 1.794408416837157e+00 3.06319e-11 2.57463e-10 3 -3.050526815864857e+00 -3.050526815851000e+00 1.38565e-11 7.12794e-10 ----------------------------------------------------------------------------------------------------- 9 Y 1 -1.810364909793664e+00 -1.810364909796068e+00 2.40385e-12 1.63503e-11 2 1.284120212616670e+00 1.284120212629208e+00 1.25380e-11 8.20795e-10 3 -1.258691561979042e+00 -1.258691562004905e+00 2.58631e-11 8.09177e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.155826533637498e+00 -1.155826533636235e+00 1.26299e-12 1.23178e-10 2 9.871131909190444e-01 9.871131909172438e-01 1.80056e-12 9.04757e-11 3 4.676392927361890e-01 4.676392927344648e-01 1.72423e-12 7.23324e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.053666829820173e+00 -1.053666829809922e+00 1.02505e-11 1.57341e-10 2 1.764890224373710e+00 1.764890224369264e+00 4.44556e-12 2.46807e-11 3 1.023819843651439e+00 1.023819843646277e+00 5.16276e-12 1.32806e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.039231899301562e+00 1.039231899292064e+00 9.49774e-12 1.70460e-10 2 1.963132519719087e-02 1.963132521077438e-02 1.35835e-11 1.68322e-10 3 8.272339648764663e-01 8.272339648680886e-01 8.37763e-12 1.50874e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 2.306355827514607e+00 2.306355827493687e+00 2.09202e-11 8.35793e-10 2 -1.529496962037251e+00 -1.529496962069983e+00 3.27318e-11 1.12343e-09 3 1.378654649895313e+00 1.378654649858235e+00 3.70777e-11 1.51315e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.657641942802422e-01 -8.657641942812874e-01 1.04516e-12 8.11926e-11 2 -5.564132237071631e-01 -5.564132237179873e-01 1.08242e-11 7.39619e-12 3 6.015239031398174e-01 6.015239031373675e-01 2.44993e-12 1.35713e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 6.191522811554523e+00 6.191522811502834e+00 5.16893e-11 1.54770e-10 2 -7.010079942653630e+00 -7.010079942585209e+00 6.84208e-11 3.96351e-10 3 -6.828148161541756e-01 -6.828148161545469e-01 3.71259e-13 7.50563e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 -6.100845841041050e+00 -6.100845841013528e+00 2.75220e-11 6.99734e-11 2 8.819016417390532e+00 8.819016417394357e+00 3.82450e-12 9.75094e-10 3 -1.825846531313785e+00 -1.825846531370963e+00 5.71776e-11 8.06950e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 4.237760458536060e-01 4.237760458472088e-01 6.39711e-12 1.96954e-10 2 6.216170781430926e-01 6.216170781454015e-01 2.30882e-12 4.72927e-11 3 1.647723569950009e+00 1.647723569945509e+00 4.50084e-12 1.46597e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 -4.670634817482178e+00 -4.670634817460857e+00 2.13207e-11 2.76058e-10 2 9.052522032471499e-01 9.052522032370497e-01 1.01003e-11 2.83618e-10 3 1.004598454974882e+00 1.004598455050202e+00 7.53202e-11 7.63234e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.282835858459007e+00 -1.282835858449868e+00 9.13825e-12 8.14002e-11 2 -3.092254475674360e-01 -3.092254475730500e-01 5.61401e-12 6.74782e-11 3 1.157433204061719e+00 1.157433204068766e+00 7.04636e-12 1.65779e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 4.334770028589003e-01 4.334770028555328e-01 3.36753e-12 9.06930e-11 2 6.658835076826930e-02 6.658835077978284e-02 1.15135e-11 1.34455e-10 3 -6.112306450832746e-01 -6.112306451013166e-01 1.80420e-11 5.91226e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 9.619541137550295e-01 9.619541137553500e-01 3.20521e-13 6.18778e-11 2 -3.114732920027145e+00 -3.114732920028544e+00 1.39888e-12 1.86000e-10 3 8.195706077416572e-01 8.195706077237851e-01 1.78721e-11 7.24676e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 3.650970773034422e-01 3.650970772952151e-01 8.22709e-12 6.23660e-09 * 2 1.280070101892166e+00 1.280070101914031e+00 2.18645e-11 2.01196e-10 3 1.277231441263808e+00 1.277231441256618e+00 7.19025e-12 4.09614e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 8.616625129115008e-02 8.616625130881193e-02 1.76619e-11 1.90610e-10 2 1.975428039825792e-01 1.975428040351950e-01 5.26158e-11 8.22522e-09 * 3 1.627756783953507e-02 1.627756783566678e-02 3.86829e-12 1.03549e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 1.715331192776617e+00 1.715331192801732e+00 2.51148e-11 2.29445e-10 2 -6.733035384486462e-01 -6.733035385089887e-01 6.03425e-11 1.61089e-09 * 3 1.516239036505071e+00 1.516239036524164e+00 1.90925e-11 1.90551e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 4.320947939154079e-03 4.320947960288425e-03 2.11343e-11 1.87679e-10 2 -8.567666691865447e-02 -8.567666691996663e-02 1.31216e-12 8.00293e-10 3 -1.521285940185406e-02 -1.521285934448745e-02 5.73666e-11 2.05479e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 -3.412461638212070e-01 -3.412461638034270e-01 1.77799e-11 1.75379e-09 * 2 -3.820071374262800e-01 -3.820071374294796e-01 3.19961e-12 3.70485e-11 3 -2.634726242004635e+00 -2.634726242005139e+00 5.04485e-13 2.09396e-09 * ----------------------------------------------------------------------------------------------------- 27 V 1 7.063058215494352e-04 7.063057991240732e-04 2.24254e-11 1.00780e-10 2 4.435523304626182e-01 4.435523304521027e-01 1.05155e-11 1.82152e-10 3 -1.694920144035004e-01 -1.694920143910113e-01 1.24891e-11 7.30398e-11 ----------------------------------------------------------------------------------------------------- 28 Y 1 -1.346052109543505e+00 -1.346052109552897e+00 9.39138e-12 1.49582e-10 2 2.499910930097764e-01 2.499910930608157e-01 5.10392e-11 6.03596e-10 3 1.545672695613665e+00 1.545672695599085e+00 1.45797e-11 4.36967e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 -1.892491043797077e+00 -1.892491043833791e+00 3.67131e-11 3.14753e-10 2 -1.940959070516366e+00 -1.940959070505592e+00 1.07738e-11 2.48531e-10 3 -2.512473286709524e+00 -2.512473286672054e+00 3.74696e-11 1.40281e-09 * ----------------------------------------------------------------------------------------------------- 30 V 1 2.264783734187515e-02 2.264783734507494e-02 3.19979e-12 1.01535e-10 2 -2.035574621157864e-01 -2.035574620951183e-01 2.06681e-11 1.72310e-10 3 3.194732397290063e-01 3.194732397575534e-01 2.85472e-11 8.97316e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.789590693954510e+00 1.789590693954248e+00 2.62013e-13 3.61488e-10 2 -2.780389368433849e-02 -2.780389369415040e-02 9.81191e-12 1.61649e-10 3 1.140851206168167e+00 1.140851206156074e+00 1.20932e-11 3.10426e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 1.013199648158571e+00 1.013199648139740e+00 1.88305e-11 1.73819e-10 2 2.077192375474433e+00 2.077192375484861e+00 1.04277e-11 2.37077e-11 3 2.766624065021250e+00 2.766624065009009e+00 1.22409e-11 6.36233e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 3.17502e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.17502e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.17502e-08 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.