!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 Supported species : Cd Se Te 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 = Cd | a0 = 4.452130317687988 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 3.886993784923626e-01 3.886993784259161e-01 6.64466e-11 1.54368e-10 2 -9.283790712817100e-01 -9.283790711815511e-01 1.00159e-10 6.50891e-10 3 -6.091236117525072e-01 -6.091236117387065e-01 1.38006e-11 1.20775e-09 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.611444458666990e+00 -2.611444458564994e+00 1.01997e-10 2.06349e-09 2 1.832340791664381e+00 1.832340791457614e+00 2.06767e-10 1.66814e-09 3 3.879959319681244e-01 3.879959320276867e-01 5.95622e-11 5.31016e-10 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.437521780711629e-01 -2.437521780160471e-01 5.51158e-11 5.33145e-09 2 6.005889765452749e-01 6.005889767206249e-01 1.75350e-10 2.80686e-09 3 -3.700721109847945e-01 -3.700721112738072e-01 2.89013e-10 5.84165e-09 ----------------------------------------------------------------------------------------------------- 4 Cd 1 6.971513507044408e-01 6.971513506696887e-01 3.47521e-11 3.16600e-09 2 8.094068509590268e-01 8.094068510447208e-01 8.56940e-11 2.73448e-09 3 8.673637123100266e-01 8.673637124371552e-01 1.27129e-10 1.42043e-09 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.005262801559419e+00 2.005262801692691e+00 1.33273e-10 2.66751e-09 2 -2.037698503039981e+00 -2.037698502975748e+00 6.42326e-11 2.37028e-11 3 5.704769018795911e-01 5.704769018617443e-01 1.78468e-11 5.78655e-10 ----------------------------------------------------------------------------------------------------- 6 Cd 1 9.564985508689757e-04 9.564985310564636e-04 1.98125e-11 3.75953e-10 2 2.632415652996950e-01 2.632415652078368e-01 9.18582e-11 5.79527e-10 3 2.956842168122746e-01 2.956842170973220e-01 2.85047e-10 6.58342e-09 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.907591350368174e-01 3.907591350437664e-01 6.94894e-12 1.59038e-09 2 -1.777004651904721e+00 -1.777004651613904e+00 2.90817e-10 2.31367e-09 3 -2.385189589886806e+00 -2.385189590043114e+00 1.56308e-10 2.47870e-09 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.048375759586329e+00 -1.048375759415975e+00 1.70354e-10 3.23257e-09 2 -9.986373386810882e-01 -9.986373384917003e-01 1.89388e-10 3.59455e-09 3 -9.264357470803923e-01 -9.264357470368384e-01 4.35539e-11 1.64126e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 2.347196819152621e-01 2.347196819070333e-01 8.22878e-12 1.01579e-09 2 2.185527922285657e-01 2.185527922249673e-01 3.59834e-12 4.39175e-10 3 3.839402248674817e-01 3.839402246712110e-01 1.96271e-10 2.84051e-09 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.052599149735233e+00 -1.052599149255705e+00 4.79528e-10 6.06289e-10 2 4.859801505232304e-01 4.859801503333698e-01 1.89861e-10 1.01066e-09 3 -7.558421445499647e-01 -7.558421442363625e-01 3.13602e-10 9.24914e-09 * ----------------------------------------------------------------------------------------------------- 11 Cd 1 -6.836185462227483e-01 -6.836185460175204e-01 2.05228e-10 2.48120e-09 2 -8.115589370685822e-01 -8.115589369252790e-01 1.43303e-10 1.20870e-09 3 1.594426001474679e-01 1.594425997834125e-01 3.64055e-10 3.12178e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 4.154506736839798e-01 4.154506736496450e-01 3.43348e-11 3.25239e-09 2 3.086934803994535e-01 3.086934804809434e-01 8.14899e-11 4.93647e-10 3 -1.118148228182142e+00 -1.118148228152642e+00 2.95000e-11 1.74012e-09 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -4.951010376745404e-01 -4.951010390499097e-01 1.37537e-09 1.25225e-09 2 -8.323852083846082e-01 -8.323852084132998e-01 2.86916e-11 4.80125e-10 3 -2.165844532005571e+00 -2.165844532543144e+00 5.37572e-10 1.57562e-09 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -3.887842630618005e-01 -3.887842630860215e-01 2.42210e-11 1.76015e-09 2 -3.531171487012192e-01 -3.531171486582949e-01 4.29243e-11 3.21528e-09 3 3.428647994331732e-01 3.428647995380662e-01 1.04893e-10 1.24000e-09 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.101413237529361e+00 2.101413237847772e+00 3.18411e-10 3.21834e-09 2 2.092876356536775e-01 2.092876356444603e-01 9.21721e-12 8.52910e-10 3 6.317782532221720e-01 6.317782534262850e-01 2.04113e-10 2.05050e-10 ----------------------------------------------------------------------------------------------------- 16 Cd 1 9.251687159855707e-01 9.251687160027487e-01 1.71780e-11 2.21638e-09 2 1.383849188893842e+00 1.383849188588016e+00 3.05827e-10 2.03264e-09 3 9.915051695163363e-01 9.915051699465018e-01 4.30166e-10 9.99451e-10 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.219699556866159e-01 -1.219699560163218e-01 3.29706e-10 2.00852e-09 2 -6.091696372986199e-01 -6.091696372948258e-01 3.79419e-12 2.30316e-09 3 -1.429570908613245e+00 -1.429570908591400e+00 2.18443e-11 8.66954e-10 ----------------------------------------------------------------------------------------------------- 18 Cd 1 6.925096199043883e-02 6.925096204529956e-02 5.48607e-11 1.40306e-09 2 5.003938141960945e-01 5.003938144801898e-01 2.84095e-10 2.61911e-09 3 -3.006855703164723e-02 -3.006855709962780e-02 6.79806e-11 4.37594e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 4.311693761814920e-01 4.311693760070978e-01 1.74394e-10 6.73374e-09 2 -3.931939878810606e-02 -3.931939894890413e-02 1.60798e-10 1.61366e-10 3 5.037279608864668e-01 5.037279612803426e-01 3.93876e-10 2.34935e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.469544259035376e-01 3.469544257908309e-01 1.12707e-10 1.35602e-09 2 8.121547016396652e-01 8.121547015904537e-01 4.92115e-11 1.85026e-09 3 6.464780061829497e-01 6.464780062311766e-01 4.82269e-11 4.87938e-10 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -6.716723016429014e-01 -6.716723012125519e-01 4.30349e-10 2.38683e-09 2 3.405147216784064e-01 3.405147218780142e-01 1.99608e-10 1.13386e-09 3 8.440440923004747e-01 8.440440929573424e-01 6.56868e-10 8.33916e-09 * ----------------------------------------------------------------------------------------------------- 22 Cd 1 4.093578311867589e-01 4.093578309267106e-01 2.60048e-10 1.70040e-09 2 1.619139644489904e+00 1.619139644291750e+00 1.98154e-10 1.81517e-09 3 2.155877215866206e+00 2.155877216874792e+00 1.00859e-09 9.47110e-09 * ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.070491880678496e-01 -6.070491879791846e-01 8.86650e-11 1.96053e-09 2 4.274353012642472e-01 4.274353011420838e-01 1.22163e-10 1.27637e-09 3 -3.051273109507674e-01 -3.051273110826818e-01 1.31914e-10 4.53274e-10 ----------------------------------------------------------------------------------------------------- 24 Cd 1 3.564786935716265e-01 3.564786935380161e-01 3.36104e-11 1.96281e-09 2 -4.505866600300810e-01 -4.505866600992739e-01 6.91929e-11 3.33469e-09 3 -8.729459175093306e-01 -8.729459177241522e-01 2.14822e-10 4.29080e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -9.968677292378768e-01 -9.968677294620849e-01 2.24208e-10 2.98435e-09 2 -1.226789094869376e+00 -1.226789094831690e+00 3.76856e-11 2.15724e-09 3 8.914071934844089e-01 8.914071933842604e-01 1.00148e-10 1.15626e-09 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.257109692292604e-01 1.257109693501706e-01 1.20910e-10 1.76045e-09 2 9.906704828701702e-01 9.906704829965355e-01 1.26365e-10 4.43168e-10 3 -7.329328076001854e-01 -7.329328076597790e-01 5.95936e-11 1.91376e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.057336365273686e+00 1.057336364680346e+00 5.93340e-10 1.26125e-09 2 -1.841451058210662e+00 -1.841451057535766e+00 6.74895e-10 1.96184e-09 3 6.580890455205913e-01 6.580890456041920e-01 8.36007e-11 1.19494e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.469215377478903e-01 -9.469215377524709e-01 4.58056e-12 1.01063e-09 2 8.682724920223398e-01 8.682724921187803e-01 9.64405e-11 2.52827e-10 3 -2.252549604615025e-01 -2.252549604988542e-01 3.73518e-11 1.34775e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.023052758436873e+00 -1.023052758012811e+00 4.24062e-10 5.85734e-09 2 3.056671452700382e-01 3.056671453146653e-01 4.46271e-11 6.41782e-10 3 3.377218230128835e-01 3.377218227966344e-01 2.16249e-10 1.35144e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -5.472808828498641e-01 -5.472808830097452e-01 1.59881e-10 4.55003e-09 2 -2.329170649214765e-01 -2.329170646875925e-01 2.33884e-10 1.09408e-09 3 3.988758386602366e-01 3.988758384643630e-01 1.95874e-10 1.37263e-09 ----------------------------------------------------------------------------------------------------- 31 Cd 1 6.641470836130023e-01 6.641470835760920e-01 3.69104e-11 6.54554e-11 2 1.815981607202397e-01 1.815981604515770e-01 2.68663e-10 5.88917e-10 3 7.417098206065819e-01 7.417098203530018e-01 2.53580e-10 2.40405e-09 ----------------------------------------------------------------------------------------------------- 32 Cd 1 8.185025662807770e-01 8.185025667814821e-01 5.00705e-10 4.52793e-09 2 -1.877412313801803e-02 -1.877412271496516e-02 4.23053e-10 3.51083e-09 3 1.175736199314028e-01 1.175736198969653e-01 3.44375e-11 6.76237e-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 = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 2.25338e-08 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 = Se | a0 = 4.644659996032715 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 7.408977854636979e-01 7.408977856364939e-01 1.72796e-10 1.10446e-11 2 1.349720523370179e+00 1.349720523491683e+00 1.21503e-10 1.30605e-09 3 1.140642022337875e+00 1.140642022298860e+00 3.90152e-11 4.71228e-10 ----------------------------------------------------------------------------------------------------- 2 Se 1 -4.598984108665301e-01 -4.598984108314105e-01 3.51196e-11 2.96754e-09 2 5.265650981249943e-02 5.265650961934008e-02 1.93159e-10 7.90565e-10 3 2.936717091294128e-01 2.936717092148932e-01 8.54803e-11 7.88044e-09 ----------------------------------------------------------------------------------------------------- 3 Se 1 -7.898559831353930e-02 -7.898559796546339e-02 3.48076e-10 2.89437e-09 2 -5.748496356079315e-01 -5.748496361160416e-01 5.08110e-10 1.87723e-09 3 8.689272761640783e-02 8.689272793102813e-02 3.14620e-10 2.14807e-09 ----------------------------------------------------------------------------------------------------- 4 Se 1 2.440748255002272e-01 2.440748254986582e-01 1.56902e-12 3.69811e-09 2 -1.379423080700448e+00 -1.379423080024107e+00 6.76340e-10 2.36312e-09 3 -6.109301382040265e-01 -6.109301379755818e-01 2.28445e-10 3.88086e-09 ----------------------------------------------------------------------------------------------------- 5 Se 1 4.435729106241361e-01 4.435729103210291e-01 3.03107e-10 2.09913e-09 2 1.739011934046849e-01 1.739011934670015e-01 6.23166e-11 2.79712e-10 3 4.703813085160555e-01 4.703813086890662e-01 1.73011e-10 4.33391e-10 ----------------------------------------------------------------------------------------------------- 6 Se 1 -5.417811614080754e-01 -5.417811614362664e-01 2.81910e-11 4.15034e-10 2 -3.090033708476884e-03 -3.090033744971182e-03 3.64943e-11 1.56129e-09 3 5.106029604599096e-01 5.106029608973720e-01 4.37462e-10 1.72546e-09 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.212885631075697e+00 -1.212885632219086e+00 1.14339e-09 2.84305e-09 2 3.251657424479549e-01 3.251657415957733e-01 8.52182e-10 1.61984e-09 3 -2.604143449715023e-01 -2.604143449392557e-01 3.22466e-11 3.21619e-09 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.484838815134503e-01 1.484838815031329e-01 1.03174e-11 9.41153e-10 2 1.989049681238464e-01 1.989049690746949e-01 9.50848e-10 1.03973e-08 * 3 -6.055046135980162e-01 -6.055046134573141e-01 1.40702e-10 7.58729e-09 ----------------------------------------------------------------------------------------------------- 9 Se 1 7.670329575028604e-01 7.670329573735527e-01 1.29308e-10 3.53913e-10 2 5.826232191746843e-01 5.826232190666222e-01 1.08062e-10 2.29497e-09 3 4.290577556027081e-01 4.290577572056495e-01 1.60294e-09 1.89370e-09 ----------------------------------------------------------------------------------------------------- 10 Se 1 -3.981283992247411e-01 -3.981283992122399e-01 1.25012e-11 8.13147e-10 2 -8.249500492923650e-01 -8.249500494159162e-01 1.23551e-10 5.48589e-10 3 -5.944051311607880e-02 -5.944051309198102e-02 2.40978e-11 5.09629e-10 ----------------------------------------------------------------------------------------------------- 11 Se 1 1.446343669043199e-01 1.446343678531095e-01 9.48790e-10 3.06347e-09 2 -6.476390064922104e-02 -6.476390030970135e-02 3.39520e-10 1.65948e-09 3 -1.048026410753009e+00 -1.048026411614028e+00 8.61019e-10 2.56300e-09 ----------------------------------------------------------------------------------------------------- 12 Se 1 -6.351954208444234e-02 -6.351954176225262e-02 3.22190e-10 2.02682e-09 2 -6.403178669675369e-01 -6.403178669314408e-01 3.60961e-11 2.05350e-09 3 -3.068187322572717e-01 -3.068187323720948e-01 1.14823e-10 9.00704e-09 ----------------------------------------------------------------------------------------------------- 13 Se 1 -2.203310079162823e-01 -2.203310081405074e-01 2.24225e-10 4.07343e-09 2 -2.855138686608785e-01 -2.855138689665344e-01 3.05656e-10 2.78227e-09 3 -1.000371771733601e+00 -1.000371772144277e+00 4.10676e-10 1.18451e-09 ----------------------------------------------------------------------------------------------------- 14 Se 1 -6.316866465138202e-01 -6.316866462642944e-01 2.49526e-10 6.59854e-10 2 -6.379102413904132e-01 -6.379102415224870e-01 1.32074e-10 5.93185e-10 3 8.738951858194514e-01 8.738951860967196e-01 2.77268e-10 2.09786e-09 ----------------------------------------------------------------------------------------------------- 15 Se 1 9.666320556347381e-01 9.666320551956223e-01 4.39116e-10 4.39631e-09 2 3.304918099528131e-01 3.304918101281190e-01 1.75306e-10 3.01086e-09 3 -1.492953989087102e-01 -1.492953984861483e-01 4.22562e-10 8.15977e-10 ----------------------------------------------------------------------------------------------------- 16 Se 1 6.530357253747575e-01 6.530357270752707e-01 1.70051e-09 4.47763e-09 2 5.353791241080682e-01 5.353791241384908e-01 3.04226e-11 2.95758e-09 3 -1.365590695186224e-01 -1.365590684182232e-01 1.10040e-09 6.60841e-09 ----------------------------------------------------------------------------------------------------- 17 Se 1 7.781005292174783e-01 7.781005292882354e-01 7.07571e-11 9.00169e-10 2 1.105112000706545e+00 1.105112000304953e+00 4.01593e-10 3.53947e-10 3 3.765009018951531e-01 3.765009015045615e-01 3.90592e-10 2.29763e-09 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.129258359128350e+00 -1.129258358714424e+00 4.13926e-10 2.41469e-09 2 -1.102546894609458e+00 -1.102546895353313e+00 7.43855e-10 2.41919e-09 3 3.565966345414103e-01 3.565966349494608e-01 4.08050e-10 5.01186e-09 ----------------------------------------------------------------------------------------------------- 19 Se 1 -1.150998319544828e+00 -1.150998319277073e+00 2.67755e-10 4.63397e-09 2 1.388151088485428e+00 1.388151088524563e+00 3.91354e-11 9.10416e-10 3 -7.813140255258748e-01 -7.813140251943367e-01 3.31538e-10 9.27771e-10 ----------------------------------------------------------------------------------------------------- 20 Se 1 1.353615687417130e+00 1.353615687421353e+00 4.22351e-12 5.16467e-09 2 -1.285055614546491e+00 -1.285055614245339e+00 3.01152e-10 7.69359e-10 3 -7.776279225063139e-01 -7.776279225337400e-01 2.74262e-11 1.04856e-09 ----------------------------------------------------------------------------------------------------- 21 Se 1 4.249073256550222e-01 4.249073258339792e-01 1.78957e-10 3.20281e-09 2 -1.359475273558174e-01 -1.359475271149226e-01 2.40895e-10 2.09992e-09 3 -2.548416132926971e-01 -2.548416139539910e-01 6.61294e-10 1.35492e-08 * ----------------------------------------------------------------------------------------------------- 22 Se 1 8.436349968433514e-02 8.436349955885675e-02 1.25478e-10 9.31614e-10 2 -3.355122821283286e-01 -3.355122818508480e-01 2.77481e-10 1.84165e-09 3 3.522095596624648e-01 3.522095592483075e-01 4.14157e-10 8.17973e-10 ----------------------------------------------------------------------------------------------------- 23 Se 1 -1.384846523918624e+00 -1.384846524286132e+00 3.67508e-10 1.13640e-09 2 1.148884182714816e+00 1.148884182829583e+00 1.14767e-10 8.84872e-10 3 -5.190248592970480e-01 -5.190248592340062e-01 6.30418e-11 2.61718e-09 ----------------------------------------------------------------------------------------------------- 24 Se 1 1.439481968369139e+00 1.439481968243192e+00 1.25947e-10 1.24346e-08 * 2 -8.498728335173410e-01 -8.498728345879272e-01 1.07059e-09 1.54005e-09 3 4.399762139816388e-01 4.399762139101295e-01 7.15092e-11 3.38578e-09 ----------------------------------------------------------------------------------------------------- 25 Se 1 -1.188909224768895e+00 -1.188909224695531e+00 7.33633e-11 4.06609e-09 2 4.140521073967440e-01 4.140521073947812e-01 1.96276e-12 4.94515e-09 3 7.787822979594304e-01 7.787822975773168e-01 3.82114e-10 4.77055e-09 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.175685192602588e-01 -1.175685196062115e-01 3.45953e-10 7.46058e-09 2 1.623105267580872e+00 1.623105267529865e+00 5.10070e-11 2.71226e-09 3 6.829878699952403e-01 6.829878696841726e-01 3.11068e-10 2.82654e-09 ----------------------------------------------------------------------------------------------------- 27 Se 1 -4.006487514071414e-01 -4.006487512968492e-01 1.10292e-10 7.98918e-09 2 2.438686477714777e-01 2.438686468678153e-01 9.03662e-10 2.28029e-09 3 1.115892614417744e+00 1.115892614643856e+00 2.26112e-10 1.74046e-09 ----------------------------------------------------------------------------------------------------- 28 Se 1 7.391954053728184e-01 7.391954056733907e-01 3.00572e-10 1.31014e-09 2 -1.010169542599788e+00 -1.010169542742059e+00 1.42271e-10 8.11256e-09 3 -9.500364290237276e-01 -9.500364291290424e-01 1.05315e-10 4.25424e-09 ----------------------------------------------------------------------------------------------------- 29 Se 1 1.490514214729914e+00 1.490514214517664e+00 2.12250e-10 1.52648e-08 * 2 5.980909199946552e-01 5.980909197976221e-01 1.97033e-10 1.63234e-09 3 3.196170822720161e-01 3.196170816662304e-01 6.05786e-10 3.32648e-09 ----------------------------------------------------------------------------------------------------- 30 Se 1 -1.267658367448888e+00 -1.267658366821658e+00 6.27230e-10 2.10909e-09 2 -6.728266890294449e-01 -6.728266903138461e-01 1.28440e-09 4.20409e-09 3 9.266562510280045e-01 9.266562501323835e-01 8.95621e-10 1.31196e-09 ----------------------------------------------------------------------------------------------------- 31 Se 1 -1.105643759437469e+00 -1.105643759189405e+00 2.48063e-10 1.80582e-09 2 5.651055215508871e-01 5.651055214186880e-01 1.32199e-10 1.22477e-09 3 -1.086985265292568e+00 -1.086985265907587e+00 6.15019e-10 1.68614e-09 ----------------------------------------------------------------------------------------------------- 32 Se 1 9.342050833535578e-01 9.342050828658596e-01 4.87698e-10 1.40135e-09 2 -8.324627658322227e-01 -8.324627648123351e-01 1.01989e-09 1.70957e-09 3 -6.071719872358564e-01 -6.071719877725129e-01 5.36656e-10 2.19097e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 1.18103e-08 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 = Te | a0 = 4.950915336608887 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 9.568926593135693e-01 9.568926594796722e-01 1.66103e-10 4.37366e-10 2 1.485644527192209e+00 1.485644527085586e+00 1.06623e-10 6.56108e-10 3 9.974558486924427e-01 9.974558485516476e-01 1.40795e-10 4.11356e-10 ----------------------------------------------------------------------------------------------------- 2 Te 1 -7.006676428984112e-01 -7.006676437174741e-01 8.19063e-10 2.18845e-09 2 -1.186490483203153e+00 -1.186490483992919e+00 7.89766e-10 4.92791e-10 3 -2.421555208278446e-01 -2.421555207381136e-01 8.97310e-11 1.64840e-09 ----------------------------------------------------------------------------------------------------- 3 Te 1 -7.460421149276795e-01 -7.460421148874619e-01 4.02176e-11 1.58079e-09 2 -3.909458675518426e-02 -3.909458705813822e-02 3.02954e-10 1.91373e-09 3 -2.519647699016356e-01 -2.519647704506363e-01 5.49001e-10 7.91198e-10 ----------------------------------------------------------------------------------------------------- 4 Te 1 3.572484248216565e-01 3.572484253466046e-01 5.24948e-10 4.90016e-10 2 -2.406548188281016e-01 -2.406548189220569e-01 9.39553e-11 2.56421e-10 3 -5.688477330335617e-01 -5.688477325968677e-01 4.36694e-10 3.86343e-09 ----------------------------------------------------------------------------------------------------- 5 Te 1 5.813405364193363e-01 5.813405363542451e-01 6.50912e-11 4.83295e-10 2 1.160120921480507e+00 1.160120921462219e+00 1.82880e-11 1.73747e-09 3 9.609000510365912e-01 9.609000510789321e-01 4.23409e-11 2.14815e-10 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.027426253707470e+00 -1.027426253785426e+00 7.79559e-11 3.48266e-09 2 -4.320501136949625e-01 -4.320501135781751e-01 1.16787e-10 1.25287e-09 3 5.290560325410152e-01 5.290560325025617e-01 3.84535e-11 2.21199e-10 ----------------------------------------------------------------------------------------------------- 7 Te 1 -7.409822126438792e-01 -7.409822125394712e-01 1.04408e-10 1.50118e-09 2 4.796890123960343e-01 4.796890124071590e-01 1.11247e-11 4.34623e-10 3 -1.055095199821077e+00 -1.055095199770810e+00 5.02665e-11 2.34047e-09 ----------------------------------------------------------------------------------------------------- 8 Te 1 -1.852737532360850e-02 -1.852737547455309e-02 1.50945e-10 4.59643e-10 2 -8.138520613479988e-02 -8.138520589814600e-02 2.36654e-10 3.73519e-09 3 -7.411505038169003e-01 -7.411505036033424e-01 2.13558e-10 3.06893e-09 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.081499325124148e-01 9.081499333498091e-01 8.37394e-10 1.60592e-09 2 2.025097528181606e-01 2.025097536422946e-01 8.24134e-10 9.36005e-10 3 6.809576523271976e-01 6.809576521360670e-01 1.91131e-10 2.18259e-09 ----------------------------------------------------------------------------------------------------- 10 Te 1 -8.652423132970793e-01 -8.652423134050358e-01 1.07956e-10 2.32952e-09 2 -9.016209483521336e-01 -9.016209483426273e-01 9.50628e-12 1.32817e-09 3 8.926701347776529e-01 8.926701340866073e-01 6.91046e-10 4.05143e-09 ----------------------------------------------------------------------------------------------------- 11 Te 1 1.234759771248908e-02 1.234759799861360e-02 2.86125e-10 4.95495e-09 2 -5.707047500972512e-01 -5.707047499594040e-01 1.37847e-10 1.54985e-09 3 -2.554385700619730e-01 -2.554385691665021e-01 8.95471e-10 1.41284e-09 ----------------------------------------------------------------------------------------------------- 12 Te 1 9.564880425405013e-02 9.564880456169329e-02 3.07643e-10 3.42749e-09 2 1.154337153942153e-01 1.154337156470616e-01 2.52846e-10 2.95299e-09 3 -8.259452041324973e-01 -8.259452041181199e-01 1.43774e-11 1.49601e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.201838901540117e+00 1.201838900953745e+00 5.86372e-10 2.62422e-09 2 2.975132875315117e-01 2.975132872897364e-01 2.41775e-10 2.08310e-10 3 -7.419035162318919e-01 -7.419035158402819e-01 3.91610e-10 2.39159e-09 ----------------------------------------------------------------------------------------------------- 14 Te 1 -9.441953084193622e-01 -9.441953083307106e-01 8.86515e-11 2.34073e-09 2 -9.463409243926079e-01 -9.463409243258735e-01 6.67344e-11 2.62730e-09 3 6.331817790858029e-01 6.331817790345646e-01 5.12382e-11 9.28979e-10 ----------------------------------------------------------------------------------------------------- 15 Te 1 7.169023561270185e-01 7.169023561330774e-01 6.05893e-12 8.34432e-10 2 3.632143232008709e-01 3.632143234995616e-01 2.98691e-10 1.07289e-09 3 -6.276005510714660e-01 -6.276005518914721e-01 8.20006e-10 2.33552e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 1.997099063884568e-01 1.997099060818672e-01 3.06590e-10 2.29380e-09 2 3.874050920145270e-01 3.874050922168600e-01 2.02333e-10 5.35170e-09 3 -1.826454804812453e-01 -1.826454804617295e-01 1.95158e-11 1.79489e-09 ----------------------------------------------------------------------------------------------------- 17 Te 1 9.055542546914235e-01 9.055542545866723e-01 1.04751e-10 8.81003e-10 2 7.221004070744893e-01 7.221004070530058e-01 2.14835e-11 1.13741e-09 3 6.509106677903902e-01 6.509106680192475e-01 2.28857e-10 1.99793e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 -3.175693383125610e-01 -3.175693371020598e-01 1.21050e-09 2.56289e-09 2 2.767926639585473e-01 2.767926649008922e-01 9.42345e-10 4.07810e-09 3 2.138513696557267e-01 2.138513697465267e-01 9.08000e-11 1.31196e-09 ----------------------------------------------------------------------------------------------------- 19 Te 1 -5.601979025181428e-01 -5.601979024022753e-01 1.15868e-10 1.22224e-09 2 7.633276046357590e-01 7.633276042470206e-01 3.88738e-10 8.13200e-10 3 -1.138870821508269e+00 -1.138870821165164e+00 3.43105e-10 1.78570e-09 ----------------------------------------------------------------------------------------------------- 20 Te 1 6.391881376364689e-01 6.391881381702494e-01 5.33781e-10 1.38399e-09 2 -6.223110172679379e-01 -6.223110171881484e-01 7.97895e-11 1.22188e-09 3 -8.479544429697076e-01 -8.479544429600064e-01 9.70113e-12 1.74606e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 -3.931178385118423e-01 -3.931178385256009e-01 1.37585e-11 9.51707e-09 * 2 -1.321809483418543e+00 -1.321809483419442e+00 8.99725e-13 8.82441e-10 3 4.093563365866295e-01 4.093563357905248e-01 7.96105e-10 2.61847e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 1.636999957413960e+00 1.636999957540472e+00 1.26512e-10 3.85220e-09 2 -6.442161545255671e-01 -6.442161549421032e-01 4.16536e-10 3.41484e-09 3 -4.273315920921593e-01 -4.273315918567644e-01 2.35395e-10 1.27774e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -5.420932077713302e-01 -5.420932071208582e-01 6.50472e-10 1.53394e-09 2 7.715832244584272e-01 7.715832237152696e-01 7.43158e-10 3.72081e-09 3 -3.536238023401919e-01 -3.536238031519913e-01 8.11799e-10 2.93219e-09 ----------------------------------------------------------------------------------------------------- 24 Te 1 -5.502495420973860e-01 -5.502495423087010e-01 2.11315e-10 9.86433e-10 2 -1.062512744816950e+00 -1.062512745133500e+00 3.16551e-10 5.13596e-09 3 1.688896820045983e+00 1.688896819032437e+00 1.01355e-09 1.31991e-09 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.153711809003017e+00 -1.153711809059211e+00 5.61944e-11 4.23003e-10 2 -9.981187662179031e-01 -9.981187661329149e-01 8.49881e-11 2.55494e-09 3 -2.175910368222252e-01 -2.175910368893616e-01 6.71364e-11 9.12795e-09 * ----------------------------------------------------------------------------------------------------- 26 Te 1 8.224412839339637e-01 8.224412838545259e-01 7.94378e-11 7.74708e-09 * 2 1.525927384597211e+00 1.525927384979274e+00 3.82063e-10 1.26906e-09 3 -6.683673356702692e-02 -6.683673251039013e-02 1.05664e-09 1.04782e-08 * ----------------------------------------------------------------------------------------------------- 27 Te 1 3.894768264395560e-01 3.894768266360886e-01 1.96533e-10 5.44509e-09 2 -4.243706324218159e-01 -4.243706324857232e-01 6.39073e-11 1.44888e-09 3 9.244268178329803e-01 9.244268178376034e-01 4.62308e-12 1.60194e-09 ----------------------------------------------------------------------------------------------------- 28 Te 1 -7.345627758142445e-02 -7.345627721201753e-02 3.69407e-10 5.20674e-10 2 -8.424853998162318e-02 -8.424853973151723e-02 2.50106e-10 1.12908e-09 3 -5.713489677307077e-02 -5.713489683888946e-02 6.58187e-11 1.46257e-09 ----------------------------------------------------------------------------------------------------- 29 Te 1 -1.686817766098343e+00 -1.686817767089580e+00 9.91237e-10 1.78820e-09 2 -2.536311504955979e-01 -2.536311526133826e-01 2.11778e-09 3.31735e-09 3 -1.159824888263047e+00 -1.159824888246520e+00 1.65274e-11 1.94865e-09 ----------------------------------------------------------------------------------------------------- 30 Te 1 -2.202799455967951e-01 -2.202799462165163e-01 6.19721e-10 5.37845e-09 2 7.947181284611192e-01 7.947181294260161e-01 9.64897e-10 2.05579e-09 3 -1.134944036455872e-01 -1.134944032517321e-01 3.93855e-10 1.04490e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 8.889401977185285e-01 8.889401977393646e-01 2.08361e-11 1.67942e-09 2 6.558727819715884e-01 6.558727816308481e-01 3.40740e-10 4.31090e-09 3 1.401627712079276e+00 1.401627711890059e+00 1.89217e-10 2.16748e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 2.278970717853203e-01 2.278970721913559e-01 4.06036e-10 1.55397e-09 2 -1.922925065810495e-01 -1.922925063909809e-01 1.90069e-10 3.86898e-10 3 -1.078815550903129e-01 -1.078815547864887e-01 3.03824e-10 2.75080e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 2.31725e-08 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 = Cd Se Te | a0 = 4.6653963574384765 | (Configuration in file "config-CdSeTe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 8.312597576814875e-01 8.312597575807403e-01 1.00747e-10 4.99854e-10 2 9.117306082921075e-01 9.117306079824393e-01 3.09668e-10 6.33387e-10 3 4.897262386450666e-01 4.897262385937037e-01 5.13629e-11 3.35905e-10 ----------------------------------------------------------------------------------------------------- 2 Se 1 8.021555457994903e-01 8.021555458376981e-01 3.82078e-11 9.99141e-10 2 -1.201211254791371e+00 -1.201211254617364e+00 1.74007e-10 1.44609e-09 3 -8.031881982681374e-01 -8.031881981094707e-01 1.58667e-10 6.11474e-06 * ----------------------------------------------------------------------------------------------------- 3 Cd 1 -1.783673828904916e-01 -1.783673832290323e-01 3.38541e-10 1.08712e-09 2 -3.130394040489278e-01 -3.130394039348174e-01 1.14110e-10 6.98861e-10 3 -3.009481192786629e-01 -3.009481194344045e-01 1.55742e-10 9.36536e-10 ----------------------------------------------------------------------------------------------------- 4 Te 1 -1.412718464682126e+00 -1.412718464655143e+00 2.69837e-11 1.39607e-09 2 3.143104140022592e-01 3.143104137523560e-01 2.49903e-10 3.67571e-09 3 1.059965181384147e-01 1.059965181516699e-01 1.32551e-11 3.42693e-06 * ----------------------------------------------------------------------------------------------------- 5 Se 1 -1.303456043971523e-01 -1.303456042719718e-01 1.25181e-10 1.25728e-09 2 1.204339890187929e+00 1.204339890264978e+00 7.70490e-11 4.22961e-10 3 8.758129110168305e-01 8.758129108488479e-01 1.67983e-10 6.81938e-10 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -7.082490373175883e-01 -7.082490369591145e-01 3.58474e-10 1.02256e-09 2 -4.762335186306296e-01 -4.762335184132693e-01 2.17360e-10 2.11676e-09 3 3.962230569821645e-01 3.962230570003122e-01 1.81477e-11 2.34897e-10 ----------------------------------------------------------------------------------------------------- 7 Se 1 -4.298827638418855e-01 -4.298827643875834e-01 5.45698e-10 1.78659e-09 2 5.085406958885118e-02 5.085406913838753e-02 4.50464e-10 2.18201e-09 3 -1.476515029767064e-01 -1.476515030174032e-01 4.06968e-11 1.62480e-09 ----------------------------------------------------------------------------------------------------- 8 Se 1 -8.959152388705468e-01 -8.959152391340840e-01 2.63537e-10 4.78323e-09 2 6.791475982207495e-01 6.791475984701123e-01 2.49363e-10 1.57871e-09 3 -8.147495590351939e-01 -8.147495590110146e-01 2.41792e-11 2.04298e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -5.601570281456746e-03 -5.601570331365188e-03 4.99084e-11 5.39928e-10 2 -4.374970502727456e-01 -4.374970504267281e-01 1.53982e-10 2.30380e-09 3 4.439552008955768e-01 4.439552009086001e-01 1.30233e-11 1.38750e-09 ----------------------------------------------------------------------------------------------------- 10 Se 1 -7.669202477176468e-02 -7.669202483704290e-02 6.52782e-11 8.24473e-10 2 -2.139723426255161e-01 -2.139723433209469e-01 6.95431e-10 1.68036e-09 3 5.938130870598674e-01 5.938130872289757e-01 1.69108e-10 3.30419e-09 ----------------------------------------------------------------------------------------------------- 11 Cd 1 7.724846823500180e-01 7.724846837108768e-01 1.36086e-09 2.99920e-09 2 -2.869978866128156e-01 -2.869978864275848e-01 1.85231e-10 3.35015e-09 3 2.705973324028175e-01 2.705973327710560e-01 3.68238e-10 1.27530e-09 ----------------------------------------------------------------------------------------------------- 12 Te 1 3.504842086706500e-01 3.504842083881394e-01 2.82511e-10 1.49073e-09 2 -2.832714768499394e-01 -2.832714766437850e-01 2.06154e-10 7.39184e-10 3 -1.916940594382389e-01 -1.916940592940490e-01 1.44190e-10 4.90374e-10 ----------------------------------------------------------------------------------------------------- 13 Cd 1 7.697518552384633e-02 7.697518650353929e-02 9.79693e-10 1.17001e-09 2 -2.529521878016321e-02 -2.529521909197777e-02 3.11815e-10 1.00796e-09 3 -1.037030955242796e-01 -1.037030953153856e-01 2.08894e-10 1.71633e-09 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -4.107919376161216e-01 -4.107919376653873e-01 4.92657e-11 2.02801e-10 2 -4.778889311701139e-01 -4.778889311762382e-01 6.12427e-12 1.50019e-09 3 4.429522731571351e-01 4.429522731637418e-01 6.60672e-12 7.75180e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 -1.392880561347949e-01 -1.392880562109279e-01 7.61329e-11 5.02215e-09 2 7.726564429373779e-01 7.726564425071504e-01 4.30228e-10 3.52428e-09 3 -8.787562100671849e-02 -8.787562099293260e-02 1.37859e-11 2.74700e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 5.224714279951254e-01 5.224714281416865e-01 1.46561e-10 2.89736e-09 2 3.759743785006022e-01 3.759743786537508e-01 1.53149e-10 2.16050e-09 3 -7.355260768867271e-02 -7.355260738319473e-02 3.05478e-10 5.44815e-09 ----------------------------------------------------------------------------------------------------- 17 Se 1 5.045950951098622e-01 5.045950950989783e-01 1.08840e-11 7.32506e-09 2 5.783720461467201e-01 5.783720463885219e-01 2.41802e-10 1.18562e-09 3 2.128665655315877e-01 2.128665656866622e-01 1.55075e-10 1.47220e-09 ----------------------------------------------------------------------------------------------------- 18 Se 1 5.439298562186683e-01 5.439298565246743e-01 3.06006e-10 8.14453e-10 2 7.013898161212347e-01 7.013898162416161e-01 1.20381e-10 1.07603e-09 3 -2.207540261371278e-01 -2.207540263352758e-01 1.98148e-10 1.89276e-09 ----------------------------------------------------------------------------------------------------- 19 Te 1 1.492494308486284e-01 1.492494306837343e-01 1.64894e-10 1.25707e-09 2 2.847303718801195e-01 2.847303720534238e-01 1.73304e-10 2.71470e-09 3 -1.936356954624770e-01 -1.936356954122705e-01 5.02065e-11 4.50774e-10 ----------------------------------------------------------------------------------------------------- 20 Se 1 7.442955448682232e-01 7.442955446472417e-01 2.20982e-10 6.63925e-10 2 4.472917107083059e-01 4.472917107659518e-01 5.76459e-11 1.25354e-09 3 -1.273581670989071e+00 -1.273581670773410e+00 2.15661e-10 2.95410e-10 ----------------------------------------------------------------------------------------------------- 21 Se 1 -6.363915990919760e-01 -6.363915992217358e-01 1.29760e-10 1.51372e-08 * 2 -1.195692655601030e+00 -1.195692655698671e+00 9.76410e-11 2.51908e-09 3 -4.804594896348945e-01 -4.804594896128079e-01 2.20866e-11 9.52751e-09 * ----------------------------------------------------------------------------------------------------- 22 Te 1 1.300101240297665e+00 1.300101241805101e+00 1.50744e-09 1.98163e-09 2 7.395356119263059e-01 7.395356115717041e-01 3.54602e-10 9.82987e-10 3 9.601032352543591e-01 9.601032355191695e-01 2.64810e-10 1.13331e-08 * ----------------------------------------------------------------------------------------------------- 23 Te 1 -2.701120530045183e-01 -2.701120530857688e-01 8.12505e-11 9.73496e-10 2 5.816782906995646e-01 5.816782906600506e-01 3.95139e-11 2.57841e-09 3 5.987455707166510e-02 5.987455723002442e-02 1.58359e-10 1.62525e-09 ----------------------------------------------------------------------------------------------------- 24 Cd 1 3.511715612430371e-01 3.511715612659150e-01 2.28779e-11 7.66756e-09 2 -1.248869831783274e-01 -1.248869828463086e-01 3.32019e-10 3.44022e-09 3 2.016838147354147e-01 2.016838149805788e-01 2.45164e-10 2.55885e-09 ----------------------------------------------------------------------------------------------------- 25 Se 1 -5.312148674534443e-01 -5.312148666843529e-01 7.69091e-10 1.27886e-09 2 -3.058570835389157e-01 -3.058570829089569e-01 6.29959e-10 2.35151e-09 3 5.294977684880571e-01 5.294977680573995e-01 4.30658e-10 2.30644e-09 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.945159910877880e-01 -1.945159905421601e-01 5.45628e-10 5.85342e-09 2 -2.991575310089062e-01 -2.991575296828622e-01 1.32604e-09 3.67323e-09 3 3.140773500009956e-01 3.140773501303426e-01 1.29347e-10 4.85704e-09 ----------------------------------------------------------------------------------------------------- 27 Te 1 -6.941437336587784e-01 -6.941437340065032e-01 3.47725e-10 2.46767e-09 2 -5.184578890053532e-01 -5.184578889087297e-01 9.66235e-11 1.38707e-09 3 3.167363480536917e-01 3.167363459880267e-01 2.06566e-09 6.78567e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 5.926164891242507e-01 5.926164900452000e-01 9.20949e-10 2.44805e-09 2 -2.992496199628337e-01 -2.992496195422989e-01 4.20535e-10 2.11125e-09 3 -4.456719512193357e-01 -4.456719515570589e-01 3.37723e-10 1.26090e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -3.228128079166286e-01 -3.228128090506859e-01 1.13406e-09 1.92958e-09 2 -4.298008115910508e-01 -4.298008098918664e-01 1.69918e-09 2.37563e-09 3 -3.284204456726854e-01 -3.284204456700543e-01 2.63112e-12 2.14477e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -3.287338419193047e-01 -3.287338426573648e-01 7.38060e-10 8.42778e-10 2 -9.143621599578432e-01 -9.143621601696102e-01 2.11767e-10 4.45428e-10 3 -1.237383577444884e-01 -1.237383574155080e-01 3.28980e-10 3.12417e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 -2.477024282721094e-01 -2.477024283589792e-01 8.68699e-11 5.18655e-11 2 -1.908549739181865e-01 -1.908549739716601e-01 5.34736e-11 4.07025e-09 3 -5.343530018715548e-01 -5.343530013835310e-01 4.88024e-10 2.58713e-09 ----------------------------------------------------------------------------------------------------- 32 Cd 1 7.168937747752877e-02 7.168937793185282e-02 4.54324e-10 1.65617e-08 * 2 3.517155423325422e-01 3.517155423089050e-01 2.36372e-11 3.40623e-10 3 -8.993885548539923e-02 -8.993885517420966e-02 3.11190e-10 3.95247e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 1.27274e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.31725e-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 2.31725e-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.