!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WardZhouWong_2012_CdZnTe__SM_409035133405_000 Supported species : Cd Te Zn 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 = Te | a0 = 4.950915336608887 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 7.608462287621029e-01 7.608462287215046e-01 4.05983e-11 5.42362e-10 2 1.297890549152890e+00 1.297890549132914e+00 1.99751e-11 1.82817e-09 3 1.117860267042298e+00 1.117860267110922e+00 6.86238e-11 2.40776e-11 ----------------------------------------------------------------------------------------------------- 2 Te 1 -6.705479327401060e-01 -6.705479325031881e-01 2.36918e-10 1.06996e-09 2 1.255178730417154e-01 1.255178735785085e-01 5.36793e-10 3.23795e-09 3 5.121404043994127e-01 5.121404045231561e-01 1.23743e-10 2.66098e-09 ----------------------------------------------------------------------------------------------------- 3 Te 1 -4.181861376540473e-01 -4.181861378555042e-01 2.01457e-10 5.35232e-10 2 -2.663366383049708e-01 -2.663366380010782e-01 3.03893e-10 9.10437e-11 3 -2.292011971013597e-01 -2.292011966901354e-01 4.11224e-10 1.96762e-09 ----------------------------------------------------------------------------------------------------- 4 Te 1 2.948388163283520e-01 2.948388163157592e-01 1.25928e-11 3.17374e-10 2 -1.303520391574109e+00 -1.303520391954864e+00 3.80755e-10 1.79747e-09 3 -6.754650281003314e-01 -6.754650282282162e-01 1.27885e-10 9.40910e-09 ----------------------------------------------------------------------------------------------------- 5 Te 1 -1.829931883391586e-01 -1.829931884190467e-01 7.98881e-11 2.25480e-09 2 1.210409328901605e-01 1.210409330632855e-01 1.73125e-10 1.33428e-09 3 -1.262595396262437e-01 -1.262595392673644e-01 3.58879e-10 1.70386e-09 ----------------------------------------------------------------------------------------------------- 6 Te 1 7.818653877965361e-02 7.818653881471171e-02 3.50581e-11 7.31892e-10 2 -5.406781049647513e-01 -5.406781050940642e-01 1.29313e-10 1.52396e-09 3 2.730043665369904e-01 2.730043666386778e-01 1.01687e-10 6.51384e-10 ----------------------------------------------------------------------------------------------------- 7 Te 1 -2.622808663529688e-01 -2.622808662418207e-01 1.11148e-10 4.80785e-10 2 2.255696314317704e-01 2.255696311788559e-01 2.52914e-10 1.97320e-09 3 2.595327444581542e-01 2.595327443928701e-01 6.52842e-11 2.41894e-09 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.855257966885242e-01 1.855257965418437e-01 1.46680e-10 6.35641e-10 2 6.838284105800882e-03 6.838282953678112e-03 1.15212e-09 6.29966e-10 3 -5.181164838328424e-01 -5.181164830462971e-01 7.86545e-10 1.00578e-08 * ----------------------------------------------------------------------------------------------------- 9 Te 1 9.054646946154803e-02 9.054646977496113e-02 3.13413e-10 1.93591e-09 2 -4.268645325097068e-01 -4.268645324709681e-01 3.87387e-11 2.06783e-09 3 2.625989234729392e-01 2.625989234799873e-01 7.04808e-12 5.16014e-10 ----------------------------------------------------------------------------------------------------- 10 Te 1 3.817489531352303e-01 3.817489526419888e-01 4.93242e-10 3.42035e-09 2 5.155324248506448e-01 5.155324241319079e-01 7.18737e-10 5.56274e-10 3 -5.542660290869991e-01 -5.542660291503015e-01 6.33025e-11 2.12368e-09 ----------------------------------------------------------------------------------------------------- 11 Te 1 4.641906255616747e-01 4.641906256100083e-01 4.83336e-11 3.37295e-09 2 -8.375000605218177e-01 -8.375000615934985e-01 1.07168e-09 1.57321e-09 3 -9.520134057328942e-01 -9.520134061011000e-01 3.68206e-10 2.78674e-09 ----------------------------------------------------------------------------------------------------- 12 Te 1 -5.890049058614274e-01 -5.890049053541350e-01 5.07292e-10 2.67933e-09 2 -1.776159447014204e-01 -1.776159444447367e-01 2.56684e-10 1.70258e-09 3 -2.399417512230597e-01 -2.399417511574833e-01 6.55764e-11 4.31334e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 -6.349299559984383e-01 -6.349299561323236e-01 1.33885e-10 2.71076e-09 2 2.059746481132472e-01 2.059746478200944e-01 2.93153e-10 1.37198e-09 3 -8.275630070987953e-01 -8.275630072953047e-01 1.96509e-10 1.62824e-09 ----------------------------------------------------------------------------------------------------- 14 Te 1 -5.881408677972215e-01 -5.881408676870998e-01 1.10122e-10 1.01270e-09 2 -4.450715983222981e-01 -4.450715987644785e-01 4.42180e-10 3.41800e-09 3 6.678817570795046e-01 6.678817570673315e-01 1.21730e-11 1.66560e-09 ----------------------------------------------------------------------------------------------------- 15 Te 1 9.001396552417452e-01 9.001396549071831e-01 3.34562e-10 4.79467e-10 2 1.417474080448993e-01 1.417474085332570e-01 4.88358e-10 9.01642e-09 3 1.870045952125767e-01 1.870045953644531e-01 1.51876e-10 5.39692e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 6.917144100299566e-01 6.917144104714674e-01 4.41511e-10 3.56653e-09 2 5.744415422578534e-01 5.744415420850377e-01 1.72816e-10 1.81843e-09 3 -2.184311616208265e-01 -2.184311615270484e-01 9.37781e-11 4.92809e-09 ----------------------------------------------------------------------------------------------------- 17 Te 1 8.735251385645484e-01 8.735251386168319e-01 5.22835e-11 8.37480e-10 2 1.077800801473812e+00 1.077800800595427e+00 8.78385e-10 1.62543e-09 3 5.050581127703919e-01 5.050581125900099e-01 1.80382e-10 1.30532e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 -1.146385115933649e+00 -1.146385113914061e+00 2.01959e-09 4.92787e-09 2 -1.339474773456442e+00 -1.339474773358226e+00 9.82159e-11 3.49352e-09 3 5.511503338423429e-01 5.511503340664027e-01 2.24060e-10 1.14909e-10 ----------------------------------------------------------------------------------------------------- 19 Te 1 -8.807528284039980e-01 -8.807528276112648e-01 7.92733e-10 1.80343e-09 2 1.130667722361637e+00 1.130667721951190e+00 4.10447e-10 2.65315e-09 3 -9.397278916292036e-01 -9.397278893687429e-01 2.26046e-09 1.09011e-09 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.066544054592384e+00 1.066544054682214e+00 8.98299e-11 1.04635e-09 2 -1.001086822589933e+00 -1.001086822523505e+00 6.64282e-11 1.15783e-09 3 -8.795418819587105e-01 -8.795418820289687e-01 7.02581e-11 1.35633e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 3.793260464726376e-01 3.793260463654202e-01 1.07217e-10 2.30981e-09 2 6.416419650354901e-02 6.416419693283713e-02 4.29288e-10 4.03247e-09 3 2.246541831633149e-01 2.246541830818644e-01 8.14505e-11 2.07144e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 -2.275940361732243e-01 -2.275940364315014e-01 2.58277e-10 3.27981e-09 2 -2.254290494696843e-01 -2.254290486873312e-01 7.82353e-10 3.96546e-09 3 4.315636413475293e-01 4.315636413786468e-01 3.11175e-11 4.87750e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.271995778650094e+00 -1.271995778376718e+00 2.73375e-10 3.06114e-09 2 1.242209639257247e+00 1.242209639337936e+00 8.06888e-11 5.91211e-09 3 -5.477995489271801e-01 -5.477995489112323e-01 1.59478e-11 4.22204e-09 ----------------------------------------------------------------------------------------------------- 24 Te 1 1.479243114011018e+00 1.479243110956939e+00 3.05408e-09 8.95661e-09 2 -1.010801359868474e+00 -1.010801357661042e+00 2.20743e-09 1.43497e-08 * 3 2.237045102455116e-01 2.237045098775448e-01 3.67967e-10 6.84323e-10 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.152168530735492e+00 -1.152168530403229e+00 3.32263e-10 1.27006e-09 2 3.487116478767604e-01 3.487116484786228e-01 6.01862e-10 6.92298e-10 3 9.252957726184899e-01 9.252957721629436e-01 4.55546e-10 3.17574e-09 ----------------------------------------------------------------------------------------------------- 26 Te 1 -1.835793869875813e-01 -1.835793868542968e-01 1.33284e-10 3.87905e-09 2 1.793266928998605e+00 1.793266928992786e+00 5.81823e-12 1.61761e-09 3 8.209368997115122e-01 8.209368997313430e-01 1.98308e-11 4.72346e-09 ----------------------------------------------------------------------------------------------------- 27 Te 1 -5.024972135255623e-01 -5.024972132392674e-01 2.86295e-10 2.35547e-09 2 2.938427452669263e-01 2.938427452135027e-01 5.34237e-11 1.61637e-09 3 1.158530715371741e+00 1.158530715128151e+00 2.43590e-10 3.27107e-09 ----------------------------------------------------------------------------------------------------- 28 Te 1 6.435186437711881e-01 6.435186436857564e-01 8.54317e-11 7.42851e-10 2 -9.881927254847667e-01 -9.881927255183469e-01 3.35802e-11 3.03813e-10 3 -9.042153820670441e-01 -9.042153820077621e-01 5.92820e-11 6.78336e-10 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.763239809129493e+00 1.763239810004863e+00 8.75370e-10 4.60144e-09 2 3.836856881634250e-01 3.836856870757822e-01 1.08764e-09 1.77750e-09 3 3.295451601309503e-01 3.295451601046481e-01 2.63021e-11 1.33401e-09 ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.179120217408051e+00 -1.179120217863807e+00 4.55756e-10 9.90610e-10 2 -6.971388766910783e-01 -6.971388778125468e-01 1.12147e-09 8.17101e-10 3 9.345647318947993e-01 9.345647321137824e-01 2.18983e-10 1.81684e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 -1.069206100315421e+00 -1.069206100768181e+00 4.52760e-10 5.61205e-09 2 4.666065569499859e-01 4.666065566960888e-01 2.53897e-10 2.77754e-09 3 -1.174234946917443e+00 -1.174234947225423e+00 3.07980e-10 2.28468e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 9.062487623463875e-01 9.062487631167371e-01 7.70350e-10 1.40888e-09 2 -7.557983422814778e-01 -7.557983415583699e-01 7.23108e-10 5.75059e-09 3 -5.982498643755254e-01 -5.982498642794875e-01 9.60380e-11 2.16541e-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 = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 1.68481e-07 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 = Zn | a0 = 4.035124778747559 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 4.812554179051787e-01 4.812554179078645e-01 2.68585e-12 9.86520e-11 2 3.340365101272627e-01 3.340365101732917e-01 4.60291e-11 1.88428e-10 3 2.839717504215882e-01 2.839717503768280e-01 4.47603e-11 6.70950e-10 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -4.334119460535072e-01 -4.334119461239075e-01 7.04004e-11 2.06959e-10 2 -2.398470157991936e-01 -2.398470152361988e-01 5.62995e-10 6.98269e-10 3 3.204603102015335e-01 3.204603098621228e-01 3.39411e-10 3.18380e-10 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -2.390635391298470e-01 -2.390635391777015e-01 4.78544e-11 2.85745e-09 2 -6.079304688313127e-01 -6.079304690309557e-01 1.99643e-10 1.32702e-09 3 -1.488786240967828e-01 -1.488786240961718e-01 6.10928e-13 7.71433e-10 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -3.102683532378187e-01 -3.102683532137031e-01 2.41155e-11 1.98265e-09 2 1.139406221441800e+00 1.139406221214500e+00 2.27300e-10 1.47876e-09 3 -6.842876016372799e-01 -6.842876016447805e-01 7.50067e-12 8.96501e-10 ----------------------------------------------------------------------------------------------------- 5 Zn 1 1.614805796734310e-01 1.614805796578625e-01 1.55685e-11 6.03541e-10 2 -7.725921729944957e-01 -7.725921729750873e-01 1.94084e-11 3.81883e-10 3 -5.767888589069630e-01 -5.767888588633474e-01 4.36156e-11 4.25182e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 9.031405082654060e-01 9.031405083220750e-01 5.66690e-11 3.33699e-10 2 -1.496231219552786e-01 -1.496231219429307e-01 1.23478e-11 1.02514e-09 3 -5.783179761757329e-01 -5.783179761632548e-01 1.24781e-11 4.94343e-10 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -5.901475779758303e-01 -5.901475776342950e-01 3.41535e-10 2.03033e-07 * 2 -1.153620823340139e-01 -1.153620823638155e-01 2.98016e-11 4.10634e-10 3 -3.370530318667977e-01 -3.370530319399893e-01 7.31916e-11 6.63387e-10 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -3.823230222366004e-01 -3.823230223304593e-01 9.38590e-11 4.61118e-10 2 7.447081669644187e-01 7.447081669679793e-01 3.56060e-12 1.89614e-09 3 1.866730075597774e+00 1.866730075808948e+00 2.11175e-10 4.97984e-09 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -1.951847941133492e-01 -1.951847940686430e-01 4.47061e-11 3.73473e-10 2 -1.318101584260634e-01 -1.318101584620903e-01 3.60268e-11 8.60302e-10 3 5.354900046907565e-01 5.354900046702672e-01 2.04893e-11 6.96328e-10 ----------------------------------------------------------------------------------------------------- 10 Zn 1 2.955135572300780e-01 2.955135566320586e-01 5.98019e-10 1.02048e-09 2 6.640872984517622e-01 6.640872986429884e-01 1.91226e-10 4.82118e-10 3 -3.854348311903528e-01 -3.854348310201701e-01 1.70183e-10 9.46794e-10 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -1.378847062264524e+00 -1.378847062003850e+00 2.60674e-10 2.67997e-09 2 -1.862606180478412e+00 -1.862606180100010e+00 3.78402e-10 4.20805e-09 3 -1.050715920357087e+00 -1.050715921555974e+00 1.19889e-09 1.15860e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -6.850869534331090e-01 -6.850869532033046e-01 2.29804e-10 6.72431e-10 2 -4.875449498754958e-01 -4.875449496479641e-01 2.27532e-10 6.49432e-10 3 -1.167096395478292e+00 -1.167096395393006e+00 8.52858e-11 1.12552e-09 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -2.184458618859766e-01 -2.184458618538763e-01 3.21003e-11 1.73221e-09 2 1.487759234587191e-01 1.487759234163271e-01 4.23920e-11 4.93409e-10 3 -3.345991876599015e-01 -3.345991876964631e-01 3.65616e-11 4.26872e-10 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -3.227315316584002e-01 -3.227315317181076e-01 5.97074e-11 1.18393e-09 2 -3.497729231822187e-01 -3.497729231621521e-01 2.00666e-11 8.59372e-10 3 4.050219901450095e-01 4.050219902922169e-01 1.47207e-10 6.64381e-10 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.651388568910300e-01 1.651388568120455e-01 7.89845e-11 6.83683e-10 2 6.356503756337806e-01 6.356503755010907e-01 1.32690e-10 6.01775e-10 3 -3.868069207824705e-01 -3.868069206240251e-01 1.58445e-10 1.37175e-09 ----------------------------------------------------------------------------------------------------- 16 Zn 1 4.106937452656594e-02 4.106937442286199e-02 1.03704e-10 3.97905e-10 2 1.554831482114036e+00 1.554831482293182e+00 1.79146e-10 6.50526e-10 3 -1.486983878247930e+00 -1.486983878248080e+00 1.50102e-13 1.44851e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 2.522151991503316e-01 2.522151991446280e-01 5.70366e-12 1.58372e-09 2 9.597068124529742e-02 9.597068135618612e-02 1.10889e-10 1.27830e-10 3 4.557951891061375e-01 4.557951891203464e-01 1.42089e-11 7.10828e-10 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -7.006789457344396e-01 -7.006789450619957e-01 6.72444e-10 2.78621e-09 2 7.829204892302168e-01 7.829204889835828e-01 2.46634e-10 1.31190e-09 3 -9.137275274220409e-02 -9.137275370439094e-02 9.62187e-10 2.73582e-09 ----------------------------------------------------------------------------------------------------- 19 Zn 1 2.680136674954746e-01 2.680136675767160e-01 8.12413e-11 8.34697e-10 2 -3.804193523304564e-01 -3.804193518650629e-01 4.65394e-10 1.35031e-09 3 2.768490955228873e-01 2.768490954851265e-01 3.77609e-11 1.16747e-09 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -3.697297874514991e-01 -3.697297874608318e-01 9.33276e-12 1.69661e-09 2 -1.124731459797935e-02 -1.124731429414132e-02 3.03838e-10 2.93119e-10 3 -4.939236158807276e-01 -4.939236159400487e-01 5.93212e-11 1.86664e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.079149353957688e+00 1.079149353500017e+00 4.57671e-10 2.70005e-09 2 -1.251151452097769e-01 -1.251151452804864e-01 7.07094e-11 2.48655e-09 3 -2.411737657458535e-02 -2.411737654250470e-02 3.20806e-11 4.69698e-09 ----------------------------------------------------------------------------------------------------- 22 Zn 1 -5.141758968174227e-01 -5.141758969995617e-01 1.82139e-10 2.51181e-09 2 -2.583808515987057e-01 -2.583808532007951e-01 1.60209e-09 4.70791e-09 3 9.981778794205086e-01 9.981778797786657e-01 3.58157e-10 2.27152e-09 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -3.299162668251396e-01 -3.299162670573565e-01 2.32217e-10 8.92565e-10 2 4.131353789588026e-01 4.131353790914722e-01 1.32670e-10 1.49465e-09 3 -3.491818960082150e-01 -3.491818966769717e-01 6.68757e-10 1.66061e-09 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -3.377139431070091e-01 -3.377139432192496e-01 1.12240e-10 1.58431e-09 2 -1.120156949220296e+00 -1.120156949513357e+00 2.93061e-10 3.89829e-09 3 -4.908078619627765e-01 -4.908078621866133e-01 2.23837e-10 1.42527e-09 ----------------------------------------------------------------------------------------------------- 25 Zn 1 2.140303759803432e-01 2.140303758948950e-01 8.54482e-11 6.34076e-10 2 -4.042377598957055e-01 -4.042377592144153e-01 6.81290e-10 3.14389e-10 3 -1.176901799939345e-02 -1.176901777421326e-02 2.25180e-10 1.49636e-09 ----------------------------------------------------------------------------------------------------- 26 Zn 1 1.281204768804349e+00 1.281204768575728e+00 2.28622e-10 1.45651e-09 2 9.423518623719406e-01 9.423518621923865e-01 1.79554e-10 1.19717e-09 3 2.020783363790132e+00 2.020783363901996e+00 1.11864e-10 1.67084e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -1.258716394111977e-01 -1.258716398131583e-01 4.01961e-10 3.25447e-09 2 7.544703335078671e-01 7.544703330294291e-01 4.78438e-10 2.94599e-09 3 -6.249499239787712e-01 -6.249499236935105e-01 2.85261e-10 9.17578e-10 ----------------------------------------------------------------------------------------------------- 28 Zn 1 2.540057594390374e-01 2.540057589866765e-01 4.52361e-10 9.71346e-10 2 -3.673400938111425e-01 -3.673400938558236e-01 4.46811e-11 2.54949e-09 3 -2.127505979883349e-01 -2.127505979059183e-01 8.24166e-11 4.19138e-09 ----------------------------------------------------------------------------------------------------- 29 Zn 1 9.469337654661918e-01 9.469337655600827e-01 9.38909e-11 4.73657e-09 2 -1.535397361737503e+00 -1.535397360941035e+00 7.96469e-10 1.56657e-09 3 2.265398657421694e+00 2.265398658147974e+00 7.26279e-10 1.10182e-09 ----------------------------------------------------------------------------------------------------- 30 Zn 1 3.846347926648251e-01 3.846347926115883e-01 5.32368e-11 3.47329e-09 2 2.116981780610885e-01 2.116981781024241e-01 4.13356e-11 2.11728e-09 3 9.362332031912913e-01 9.362332031584285e-01 3.28628e-11 3.74899e-09 ----------------------------------------------------------------------------------------------------- 31 Zn 1 2.378518325638780e-01 2.378518323530533e-01 2.10825e-10 4.23707e-10 2 9.148739558459565e-01 9.148739558721520e-01 2.61955e-11 2.00625e-09 3 -5.897230681487741e-01 -5.897230684291533e-01 2.80379e-10 1.09083e-09 ----------------------------------------------------------------------------------------------------- 32 Zn 1 1.679593113218701e-01 1.679593111103137e-01 2.11556e-10 1.44251e-09 2 -4.175329551348849e-01 -4.175329551314688e-01 3.41605e-12 1.88445e-09 3 -3.393521818259431e-01 -3.393521816931256e-01 1.32817e-10 4.81016e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 2.70143e-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 Te Zn | a0 = 4.681631164521969 | (Configuration in file "config-CdTeZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 2.683465572537032e-01 2.683465572452396e-01 8.46351e-12 6.89943e-11 2 4.249176567062051e-01 4.249176566780553e-01 2.81498e-11 8.44082e-11 3 3.936141646144100e-01 3.936141646090963e-01 5.31375e-12 1.13032e-10 ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.521126847476485e-01 3.521126848144733e-01 6.68249e-11 1.38544e-10 2 -4.648000819301240e-01 -4.648000819889436e-01 5.88196e-11 3.20102e-10 3 3.578841609229029e-01 3.578841609400353e-01 1.71324e-11 9.49672e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 4.567682492512310e-01 4.567682490757766e-01 1.75454e-10 1.34702e-09 2 3.373234435981708e-01 3.373234435354224e-01 6.27485e-11 6.28211e-10 3 -4.520241672872196e-01 -4.520241673517423e-01 6.45227e-11 8.77755e-10 ----------------------------------------------------------------------------------------------------- 4 Cd 1 3.126929510291106e-01 3.126929510646770e-01 3.55664e-11 1.30168e-09 2 -2.404029506591065e-01 -2.404029506873179e-01 2.82115e-11 5.41663e-10 3 -4.594395301636203e-01 -4.594395302489998e-01 8.53795e-11 7.60111e-10 ----------------------------------------------------------------------------------------------------- 5 Te 1 -2.801325434250983e-01 -2.801325431415692e-01 2.83529e-10 3.66529e-10 2 3.308741038588279e-01 3.308741038159597e-01 4.28682e-11 5.47767e-10 3 1.110706004962902e+00 1.110706004944859e+00 1.80433e-11 8.14826e-10 ----------------------------------------------------------------------------------------------------- 6 Te 1 5.493653680154900e-01 5.493653678469866e-01 1.68503e-10 1.18879e-09 2 -1.216266618732954e+00 -1.216266618650330e+00 8.26239e-11 9.49961e-10 3 -3.093764595039299e-01 -3.093764596221489e-01 1.18219e-10 3.64000e-10 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.005227735868656e+00 -1.005227735695099e+00 1.73557e-10 8.29520e-09 * 2 7.303258710957602e-01 7.303258714292139e-01 3.33454e-10 4.08474e-10 3 -3.437548145664766e-01 -3.437548157397619e-01 1.17329e-09 1.87641e-10 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.264723326516321e+00 -1.264723326200637e+00 3.15683e-10 1.71872e-09 2 -5.830433477651353e-01 -5.830433476510462e-01 1.14089e-10 3.59200e-09 3 2.313271192258034e-01 2.313271190754544e-01 1.50349e-10 1.20515e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 7.686936897462966e-02 7.686936890845296e-02 6.61767e-11 2.67423e-10 2 5.182626842613743e-02 5.182626836093255e-02 6.52049e-11 5.86997e-10 3 7.002214130656486e-01 7.002214129872320e-01 7.84166e-11 5.00428e-10 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.682428516669418e-01 -1.682428519073985e-01 2.40457e-10 9.73211e-10 2 3.478366192714177e-01 3.478366193079863e-01 3.65685e-11 4.66418e-10 3 -4.000818239129347e-01 -4.000818238366831e-01 7.62516e-11 9.72944e-10 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -4.334247390443568e-01 -4.334247389339698e-01 1.10387e-10 2.69117e-09 2 -5.911070529317547e-01 -5.911070530609068e-01 1.29152e-10 1.85409e-09 3 -1.486169698814679e-03 -1.486169346385364e-03 3.52429e-10 2.09860e-09 ----------------------------------------------------------------------------------------------------- 12 Te 1 -7.722347396917385e-02 -7.722347411362530e-02 1.44451e-10 1.28328e-10 2 -6.473813785372455e-01 -6.473813803706504e-01 1.83340e-09 5.13719e-09 3 7.123459355777592e-01 7.123459355721409e-01 5.61828e-12 4.26904e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 -8.647747863355673e-02 -8.647747871112944e-02 7.75727e-11 2.31225e-09 2 6.300283786569244e-01 6.300283785012628e-01 1.55662e-10 1.42894e-09 3 -5.741620497956039e-01 -5.741620498194677e-01 2.38638e-11 1.49763e-09 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -7.377539649840092e-01 -7.377539648307184e-01 1.53291e-10 4.14475e-10 2 -8.215932633434322e-01 -8.215932634553549e-01 1.11923e-10 1.21984e-10 3 5.069596186584313e-01 5.069596185752924e-01 8.31389e-11 5.19525e-08 * ----------------------------------------------------------------------------------------------------- 15 Te 1 1.411735601295616e+00 1.411735600932244e+00 3.63372e-10 1.28335e-09 2 1.510328694929300e+00 1.510328694341310e+00 5.87990e-10 3.03505e-09 3 3.446704292784639e-01 3.446704298650985e-01 5.86635e-10 2.21403e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 1.054766523199036e+00 1.054766523895463e+00 6.96427e-10 3.46667e-09 2 6.547325989269680e-01 6.547325988671961e-01 5.97719e-11 3.77712e-09 3 -6.376757701248575e-02 -6.376757833972557e-02 1.32724e-09 7.92244e-10 ----------------------------------------------------------------------------------------------------- 17 Cd 1 4.828202647012844e-01 4.828202647177067e-01 1.64224e-11 5.75535e-10 2 4.008849240196735e-01 4.008849239145768e-01 1.05097e-10 9.48568e-10 3 3.562419047845362e-01 3.562419048450248e-01 6.04886e-11 9.56812e-10 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -6.442967241364596e-01 -6.442967238877640e-01 2.48696e-10 3.44242e-09 2 -3.122016213785092e-01 -3.122016210645668e-01 3.13942e-10 1.96326e-09 3 5.430529822620397e-01 5.430529819982363e-01 2.63803e-10 8.46310e-09 * ----------------------------------------------------------------------------------------------------- 19 Te 1 8.033910082784499e-01 8.033910094895276e-01 1.21108e-09 9.45664e-09 * 2 1.071422218894954e+00 1.071422218710049e+00 1.84905e-10 1.03793e-09 3 -1.091710917079751e+00 -1.091710917301927e+00 2.22176e-10 2.04460e-09 ----------------------------------------------------------------------------------------------------- 20 Zn 1 5.146347090644638e-01 5.146347095131230e-01 4.48659e-10 9.36404e-08 * 2 -2.335328731144226e-01 -2.335328727189590e-01 3.95464e-10 6.29492e-11 3 -4.478989905341197e-01 -4.478989906853516e-01 1.51232e-10 1.84832e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 -2.171230833427708e-01 -2.171230846658593e-01 1.32309e-09 6.61709e-10 2 2.114403379724872e-01 2.114403378497105e-01 1.22777e-10 1.24751e-09 3 2.287982213320637e-01 2.287982226727096e-01 1.34065e-09 7.97059e-10 ----------------------------------------------------------------------------------------------------- 22 Cd 1 4.076920919093209e-01 4.076920919901409e-01 8.08201e-11 1.10344e-09 2 -8.615082269763243e-01 -8.615082284371111e-01 1.46079e-09 1.32933e-09 3 -3.886705638159234e-01 -3.886705635461399e-01 2.69784e-10 3.77538e-10 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -8.011440255429373e-01 -8.011440255860907e-01 4.31534e-11 1.51865e-10 2 3.459621996190279e-01 3.459621995194271e-01 9.96007e-11 8.53524e-10 3 -6.283882898519474e-02 -6.283882903884302e-02 5.36483e-11 9.22469e-10 ----------------------------------------------------------------------------------------------------- 24 Te 1 -7.713741553467376e-01 -7.713741553578772e-01 1.11396e-11 1.45432e-09 2 -1.236784454321881e+00 -1.236784454051947e+00 2.69935e-10 2.03164e-09 3 1.802379023270171e-01 1.802379019664407e-01 3.60576e-10 4.56483e-09 ----------------------------------------------------------------------------------------------------- 25 Zn 1 4.434123418495834e-01 4.434123420094827e-01 1.59899e-10 4.02877e-09 2 3.853449324321828e-01 3.853449327362889e-01 3.04106e-10 2.78408e-09 3 -2.236063469921310e-01 -2.236063469502366e-01 4.18944e-11 1.59596e-09 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -2.715343104527150e-01 -2.715343104693698e-01 1.66548e-11 1.35445e-09 2 -6.466157654535811e-01 -6.466157656089987e-01 1.55418e-10 1.53226e-09 3 -5.240419165805636e-02 -5.240419135956347e-02 2.98493e-10 1.30357e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.420779880788414e-01 1.420779875583562e-01 5.20485e-10 2.46401e-09 2 -3.740665758098123e-01 -3.740665755432820e-01 2.66530e-10 1.13248e-09 3 -3.591643966731090e-01 -3.591643968155810e-01 1.42472e-10 1.13790e-09 ----------------------------------------------------------------------------------------------------- 28 Zn 1 2.995416085652834e-01 2.995416085982739e-01 3.29905e-11 2.01112e-09 2 -3.055996667492926e-03 -3.055996623443773e-03 4.40492e-11 5.11127e-10 3 -3.271101748036794e-01 -3.271101748849543e-01 8.12748e-11 2.62992e-09 ----------------------------------------------------------------------------------------------------- 29 Te 1 -1.057186583938886e+00 -1.057186582746275e+00 1.19261e-09 4.98599e-09 2 1.533808453534473e-01 1.533808449322694e-01 4.21178e-10 1.43331e-09 3 -1.203139958296683e+00 -1.203139957964683e+00 3.31999e-10 7.43523e-10 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -5.388157551334730e-01 -5.388157553305931e-01 1.97120e-10 1.10137e-09 2 -1.123314210539167e-01 -1.123314212774748e-01 2.23558e-10 4.65247e-10 3 -2.961877509182246e-01 -2.961877516642351e-01 7.46010e-10 3.34554e-10 ----------------------------------------------------------------------------------------------------- 31 Cd 1 2.164150044541880e+00 2.164150044397521e+00 1.44359e-10 3.96163e-09 2 -9.570575748091182e-01 -9.570575748037116e-01 5.40668e-12 2.85700e-09 3 1.130473871633360e+00 1.130473871747678e+00 1.14318e-10 1.23260e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 -1.385696608753484e+00 -1.385696608659306e+00 9.41776e-11 8.98556e-10 2 1.715120109723329e+00 1.715120109739888e+00 1.65588e-11 1.76533e-09 3 2.602909830526214e-01 2.602909831127057e-01 6.00843e-11 3.48659e-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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 2.37139e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.37139e-07 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 2.37139e-07 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.