!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_BereSerra_2006_GaN__MO_861114678890_001 Supported species : Ga N 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 = Ga | a0 = 3.7290544509887695 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 1.040551232381963e+00 1.040551232382154e+00 1.90736e-13 1.84897e-12 2 -6.050285721321787e-02 -6.050285721301948e-02 1.98397e-13 2.62435e-12 3 -2.398917817705529e-01 -2.398917817699951e-01 5.57748e-13 8.79019e-13 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -5.492510146108338e-01 -5.492510146090371e-01 1.79667e-12 5.56044e-12 2 3.715494449360676e-01 3.715494449381167e-01 2.04914e-12 1.28063e-11 3 1.522924546461125e+00 1.522924546461606e+00 4.81615e-13 1.24722e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 6.268931265139094e-02 6.268931265127940e-02 1.11536e-13 1.08627e-11 2 1.162768076519462e+00 1.162768076519520e+00 5.81757e-14 2.59970e-12 3 -1.284081348321337e-01 -1.284081348327128e-01 5.79037e-13 1.83437e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 1.134612692320749e+00 1.134612692322304e+00 1.55453e-12 8.25540e-12 2 9.538908174020551e-01 9.538908174025136e-01 4.58522e-13 9.82725e-12 3 8.397312321714357e-01 8.397312321686686e-01 2.76712e-12 2.11847e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 2.697926264526141e-01 2.697926264522375e-01 3.76588e-13 9.95737e-12 2 6.687743710584961e-01 6.687743710588044e-01 3.08309e-13 2.32714e-12 3 8.468297068491943e-01 8.468297068489521e-01 2.42251e-13 1.04439e-12 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -7.405161514789105e-01 -7.405161514779116e-01 9.98868e-13 1.17015e-11 2 -4.074896155145066e-01 -4.074896155123656e-01 2.14101e-12 1.24704e-11 3 5.181866317085384e-01 5.181866317099530e-01 1.41465e-12 9.83147e-12 ----------------------------------------------------------------------------------------------------- 7 Ga 1 8.058712173110888e-01 8.058712173126308e-01 1.54199e-12 4.29620e-11 2 -2.401414753230809e+00 -2.401414753231332e+00 5.23581e-13 3.82272e-12 3 -3.113225634238868e+00 -3.113225634239042e+00 1.73639e-13 4.63674e-12 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -2.473821478798134e+00 -2.473821478797631e+00 5.02709e-13 8.40927e-12 2 -1.591088081880339e+00 -1.591088081878967e+00 1.37201e-12 2.07665e-11 3 -1.381452318136278e+00 -1.381452318137773e+00 1.49458e-12 2.63145e-12 ----------------------------------------------------------------------------------------------------- 9 Ga 1 1.087256395708565e+00 1.087256395710413e+00 1.84763e-12 6.72107e-12 2 -1.950514086145773e-01 -1.950514086141916e-01 3.85747e-13 9.62663e-12 3 1.063623498540293e+00 1.063623498538211e+00 2.08256e-12 1.21383e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -3.296872102654942e+00 -3.296872102658579e+00 3.63665e-12 1.59175e-11 2 9.137161391312894e-01 9.137161391312359e-01 5.34017e-14 1.08927e-11 3 -2.033955531901357e+00 -2.033955531901076e+00 2.81108e-13 2.24838e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -3.424202656249557e+00 -3.424202656246639e+00 2.91722e-12 1.64135e-12 2 -4.178270523253600e+00 -4.178270523251151e+00 2.44871e-12 3.31859e-11 3 -1.330835489611830e+00 -1.330835489610037e+00 1.79279e-12 9.07290e-10 * ----------------------------------------------------------------------------------------------------- 12 Ga 1 4.485047616240917e-01 4.485047616239714e-01 1.20293e-13 1.03531e-11 2 -1.160598173004782e-01 -1.160598173001641e-01 3.14110e-13 3.19157e-12 3 -5.499490090400846e-01 -5.499490090394096e-01 6.75016e-13 8.58436e-12 ----------------------------------------------------------------------------------------------------- 13 Ga 1 5.962797253632498e-01 5.962797253669776e-01 3.72780e-12 2.49124e-11 2 -2.684919810800307e+00 -2.684919810798566e+00 1.74083e-12 4.57678e-12 3 -4.034377735145076e+00 -4.034377735147245e+00 2.16893e-12 1.05027e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -1.401613373566966e-01 -1.401613373577883e-01 1.09165e-12 2.66007e-12 2 3.077248192430132e-01 3.077248192428544e-01 1.58762e-13 3.97044e-12 3 -2.106192855507745e-01 -2.106192855516804e-01 9.05942e-13 1.24683e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 2.933836949028172e+00 2.933836949028402e+00 2.29594e-13 6.05693e-12 2 3.805088330595926e-01 3.805088330657805e-01 6.18788e-12 1.46782e-11 3 1.116361104105354e+00 1.116361104104243e+00 1.11089e-12 2.29239e-12 ----------------------------------------------------------------------------------------------------- 16 Ga 1 2.731717870972288e+00 2.731717870972659e+00 3.71259e-13 4.54747e-12 2 4.882913906880421e+00 4.882913906881921e+00 1.50013e-12 5.15499e-12 3 1.501842180528237e+00 1.501842180528864e+00 6.26388e-13 1.76417e-11 ----------------------------------------------------------------------------------------------------- 17 Ga 1 6.944873378763113e-02 6.944873378676114e-02 8.69985e-13 1.02023e-11 2 4.337636140659992e-01 4.337636140658250e-01 1.74194e-13 4.30078e-12 3 -9.257257907006901e-01 -9.257257907003222e-01 3.67817e-13 9.92073e-12 ----------------------------------------------------------------------------------------------------- 18 Ga 1 4.678419451756584e-01 4.678419451740535e-01 1.60483e-12 2.45948e-12 2 2.051483556569941e+00 2.051483556568687e+00 1.25411e-12 5.02447e-11 3 -2.070996596302984e+00 -2.070996596298601e+00 4.38360e-12 2.23572e-11 ----------------------------------------------------------------------------------------------------- 19 Ga 1 1.295236266015368e-01 1.295236266003305e-01 1.20626e-12 1.05845e-11 2 -1.166429169799830e+00 -1.166429169803484e+00 3.65374e-12 9.67804e-12 3 7.846477344819688e-01 7.846477344857146e-01 3.74578e-12 2.49334e-12 ----------------------------------------------------------------------------------------------------- 20 Ga 1 1.834754693440002e-01 1.834754693418150e-01 2.18520e-12 1.04266e-11 2 4.016900517278002e-01 4.016900517285267e-01 7.26474e-13 3.88797e-11 3 -1.593465461646319e-01 -1.593465461664185e-01 1.78663e-12 2.34801e-12 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -2.075521977465244e+00 -2.075521977468901e+00 3.65619e-12 1.74758e-11 2 -7.231871686234361e-01 -7.231871686229266e-01 5.09481e-13 5.76494e-12 3 1.323686310803553e+00 1.323686310805748e+00 2.19469e-12 3.22675e-12 ----------------------------------------------------------------------------------------------------- 22 Ga 1 1.753780531536045e+00 1.753780531537511e+00 1.46616e-12 2.50466e-13 2 2.538162414565413e+00 2.538162414563043e+00 2.37010e-12 2.68274e-11 3 2.754069913112799e+00 2.754069913112145e+00 6.53699e-13 6.81410e-12 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -9.628458917600585e-01 -9.628458917606482e-01 5.89639e-13 8.90155e-12 2 7.767962711590768e-01 7.767962711583979e-01 6.78901e-13 3.04612e-12 3 -7.240695828841555e-01 -7.240695828848578e-01 7.02327e-13 2.35811e-12 ----------------------------------------------------------------------------------------------------- 24 Ga 1 1.191263218772760e+00 1.191263218771587e+00 1.17262e-12 4.45248e-11 2 4.136015965139971e-01 4.136015965159123e-01 1.91519e-12 1.42233e-11 3 -1.270257825528891e-03 -1.270257824236316e-03 1.29258e-12 3.12235e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.089060088601504e+00 -1.089060088600563e+00 9.41247e-13 1.22515e-11 2 -8.182588468541935e-01 -8.182588468539741e-01 2.19380e-13 2.51329e-11 3 6.013534891850236e-01 6.013534891880136e-01 2.98994e-12 4.10408e-10 * ----------------------------------------------------------------------------------------------------- 26 Ga 1 -1.172554628035747e+00 -1.172554628039674e+00 3.92708e-12 4.14317e-11 2 2.936099677163793e+00 2.936099677162663e+00 1.12976e-12 1.50204e-11 3 4.023633745890726e-01 4.023633745885297e-01 5.42899e-13 2.92755e-11 ----------------------------------------------------------------------------------------------------- 27 Ga 1 6.724737064583500e-01 6.724737064591869e-01 8.36886e-13 2.97350e-11 2 -3.149517511413605e+00 -3.149517511412591e+00 1.01341e-12 2.63531e-11 3 6.718547265179953e-01 6.718547265150279e-01 2.96740e-12 1.26342e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 -1.246097643977940e+00 -1.246097643977421e+00 5.18918e-13 4.31677e-12 2 8.596710446134843e-01 8.596710446128623e-01 6.22058e-13 1.05361e-11 3 -5.613184734920307e-02 -5.613184734809538e-02 1.10768e-12 1.06169e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 4.718883987585278e-01 4.718883987572080e-01 1.31978e-12 3.39215e-11 2 -2.416099361065236e+00 -2.416099361063947e+00 1.28919e-12 4.38645e-11 3 1.756117450186029e+00 1.756117450186938e+00 9.09051e-13 8.49232e-12 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -6.788415920095947e-02 -6.788415920050550e-02 4.53970e-13 6.71732e-12 2 -1.747520468672358e-01 -1.747520468628776e-01 4.35824e-12 1.55987e-11 3 -5.180321537439642e-01 -5.180321537443924e-01 4.28213e-13 5.28300e-12 ----------------------------------------------------------------------------------------------------- 31 Ga 1 7.663227898789479e-01 7.663227898775857e-01 1.36213e-12 2.06365e-11 2 -1.168492133409150e+00 -1.168492133408912e+00 2.38476e-13 2.41351e-11 3 5.059090225358643e-01 5.059090225292117e-01 6.65268e-12 1.68647e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 4.216579260628996e-01 4.216579260612310e-01 1.66861e-12 1.66805e-11 2 1.198418471230623e+00 1.198418471230398e+00 2.24265e-13 4.41758e-12 3 1.268786773421631e+00 1.268786773420249e+00 1.38201e-12 1.35758e-12 ----------------------------------------------------------------------------------------------------- * 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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 1.01757e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = N | a0 = 2.635988235473633 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 1.784689677067877e+00 1.784689677066618e+00 1.25944e-12 3.28715e-12 2 2.915347364092292e+00 2.915347364093214e+00 9.22373e-13 2.64282e-11 3 1.213323542396564e+00 1.213323542396040e+00 5.24025e-13 1.48537e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 -2.134662094187855e+00 -2.134662094183311e+00 4.54392e-12 1.48113e-11 2 -6.922313926574727e-01 -6.922313926552958e-01 2.17693e-12 2.32304e-11 3 2.781717637190595e+00 2.781717637188769e+00 1.82654e-12 1.00025e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 1.520168094160574e+00 1.520168094162031e+00 1.45683e-12 4.57039e-11 2 -5.588869691980106e-01 -5.588869691976048e-01 4.05787e-13 1.41572e-11 3 -4.574412933450085e-01 -4.574412933396622e-01 5.34628e-12 1.19137e-11 ----------------------------------------------------------------------------------------------------- 4 N 1 -2.892459941083194e-01 -2.892459941071143e-01 1.20515e-12 3.82149e-11 2 -9.116465913868365e-01 -9.116465913885016e-01 1.66511e-12 6.01795e-11 3 -3.951119374345114e+00 -3.951119374338754e+00 6.36025e-12 6.27813e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 -4.102646368764262e+00 -4.102646368760471e+00 3.79075e-12 9.87299e-12 2 -8.023718120875878e-01 -8.023718120892976e-01 1.70985e-12 2.53364e-12 3 -2.009224068451130e+00 -2.009224068453572e+00 2.44205e-12 8.14993e-12 ----------------------------------------------------------------------------------------------------- 6 N 1 2.014007930054655e+00 2.014007930054529e+00 1.26121e-13 2.14988e-11 2 4.066066756703346e+00 4.066066756703927e+00 5.80869e-13 6.90292e-12 3 -4.552328991857773e+00 -4.552328991856648e+00 1.12532e-12 6.56266e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 3.905827720124342e+00 3.905827720127773e+00 3.43148e-12 2.42153e-11 2 -5.277409493009784e+00 -5.277409493015338e+00 5.55467e-12 7.10720e-12 3 3.441928649228271e+00 3.441928649228705e+00 4.33875e-13 1.50022e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 -5.736044413373985e+00 -5.736044413366488e+00 7.49711e-12 1.13311e-10 2 5.421606984481508e+00 5.421606984485508e+00 4.00036e-12 5.19567e-11 3 4.935685368096554e+00 4.935685368093707e+00 2.84750e-12 2.60236e-12 ----------------------------------------------------------------------------------------------------- 9 N 1 3.058678193128528e+00 3.058678193129476e+00 9.48575e-13 3.07607e-11 2 1.702069450518309e-01 1.702069450524547e-01 6.23751e-13 2.11876e-11 3 9.505207908132028e-01 9.505207908092329e-01 3.96994e-12 6.17079e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.494997197908025e+00 -1.494997197906304e+00 1.72107e-12 7.63478e-12 2 -2.650081000013049e+00 -2.650081000011180e+00 1.86917e-12 9.30367e-12 3 2.640607156973334e+00 2.640607156976974e+00 3.64020e-12 8.56470e-12 ----------------------------------------------------------------------------------------------------- 11 N 1 2.244591371140918e+00 2.244591371137021e+00 3.89644e-12 3.52367e-11 2 1.190455299405865e+00 1.190455299411473e+00 5.60751e-12 2.59548e-12 3 -5.060671336060985e+00 -5.060671336058336e+00 2.64855e-12 6.33991e-11 ----------------------------------------------------------------------------------------------------- 12 N 1 2.322288359592357e+00 2.322288359592497e+00 1.40332e-13 6.21303e-11 2 -1.177814723033576e+00 -1.177814723031875e+00 1.70131e-12 1.16189e-11 3 -1.026447727592281e+00 -1.026447727586791e+00 5.48961e-12 6.15419e-12 ----------------------------------------------------------------------------------------------------- 13 N 1 -2.522231007996382e+00 -2.522231007992240e+00 4.14158e-12 1.76321e-11 2 -3.520493352025397e+00 -3.520493352022286e+00 3.11129e-12 6.23412e-11 3 -2.095075110307704e+00 -2.095075110305430e+00 2.27374e-12 9.97735e-12 ----------------------------------------------------------------------------------------------------- 14 N 1 1.364667207920269e+00 1.364667207920528e+00 2.59126e-13 4.39093e-12 2 3.494158186878439e+00 3.494158186882074e+00 3.63531e-12 8.47988e-12 3 -3.227028145349904e+00 -3.227028145361407e+00 1.15032e-11 8.53033e-10 * ----------------------------------------------------------------------------------------------------- 15 N 1 5.337703508450824e+00 5.337703508447495e+00 3.32889e-12 7.39853e-12 2 -4.719967760170233e+00 -4.719967760172557e+00 2.32436e-12 4.30962e-11 3 5.909856110775688e-01 5.909856110765589e-01 1.00986e-12 2.16158e-11 ----------------------------------------------------------------------------------------------------- 16 N 1 -5.005628222417162e+00 -5.005628222417839e+00 6.76792e-13 2.61586e-11 2 2.411817696058930e+00 2.411817696061378e+00 2.44782e-12 8.36509e-11 3 1.063005442626286e+00 1.063005442626872e+00 5.85754e-13 7.74159e-12 ----------------------------------------------------------------------------------------------------- 17 N 1 -4.680699740269026e+00 -4.680699740271897e+00 2.87059e-12 2.38742e-11 2 -6.818394331815038e+00 -6.818394331817441e+00 2.40252e-12 2.34772e-11 3 -3.066340511588374e+00 -3.066340511585928e+00 2.44604e-12 9.75664e-13 ----------------------------------------------------------------------------------------------------- 18 N 1 4.247645087807261e+00 4.247645087800829e+00 6.43219e-12 5.30491e-11 2 5.415044285903815e-01 5.415044285939780e-01 3.59646e-12 4.01633e-10 * 3 -2.408267064996934e+00 -2.408267064992505e+00 4.42846e-12 1.64282e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 4.605684952768172e+00 4.605684952766901e+00 1.27098e-12 2.13767e-11 2 -8.029164001962522e-01 -8.029164001961125e-01 1.39666e-13 1.68788e-11 3 1.545849375393055e+00 1.545849375389120e+00 3.93441e-12 2.34412e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.860071944458816e+00 -1.860071944456496e+00 2.31970e-12 1.20730e-11 2 3.578784553058592e+00 3.578784553059179e+00 5.86198e-13 2.99005e-11 3 4.696510745822553e+00 4.696510745826354e+00 3.80052e-12 2.37765e-11 ----------------------------------------------------------------------------------------------------- 21 N 1 -3.877775559628375e+00 -3.877775559626291e+00 2.08455e-12 1.34710e-11 2 1.120478918829213e-01 1.120478918827266e-01 1.94775e-13 2.61959e-11 3 -5.430506534663209e+00 -5.430506534663453e+00 2.44249e-13 3.37472e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 1.636255340190599e+00 1.636255340180311e+00 1.02875e-11 1.57614e-11 2 -3.753514054205310e+00 -3.753514054201713e+00 3.59757e-12 4.76370e-11 3 5.891485692879995e-01 5.891485692847509e-01 3.24862e-12 1.58713e-10 * ----------------------------------------------------------------------------------------------------- 23 N 1 3.158428496559837e+00 3.158428496568011e+00 8.17391e-12 4.94289e-11 2 -2.969639045770562e-01 -2.969639045766850e-01 3.71203e-13 4.37900e-12 3 3.075519681403736e+00 3.075519681403371e+00 3.65041e-13 1.12594e-11 ----------------------------------------------------------------------------------------------------- 24 N 1 -6.635872443736817e-01 -6.635872443824569e-01 8.77520e-12 4.11492e-11 2 2.531875612609562e+00 2.531875612610276e+00 7.14095e-13 1.81286e-11 3 4.236934022532636e-01 4.236934022534820e-01 2.18325e-13 2.70747e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -4.292813461724537e+00 -4.292813461722504e+00 2.03304e-12 8.73346e-12 2 2.663411078026032e+00 2.663411078023313e+00 2.71871e-12 2.13558e-11 3 1.007663793795668e-01 1.007663793761216e-01 3.44523e-12 1.50476e-11 ----------------------------------------------------------------------------------------------------- 26 N 1 2.907228902404481e+00 2.907228902399085e+00 5.39568e-12 3.81473e-12 2 2.327783174351741e+00 2.327783174361358e+00 9.61675e-12 3.11831e-11 3 4.234990919780711e-01 4.234990919794913e-01 1.42020e-12 4.10155e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 2.956409047488482e+00 2.956409047490570e+00 2.08855e-12 3.53477e-11 2 7.462460621954317e-01 7.462460621910425e-01 4.38916e-12 9.16045e-12 3 3.926979823064991e+00 3.926979823063264e+00 1.72662e-12 2.39062e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 1.029616561948282e+00 1.029616561947189e+00 1.09290e-12 1.07931e-11 2 -9.302823124501809e-01 -9.302823124515579e-01 1.37701e-12 1.96554e-12 3 -1.494302649592743e+00 -1.494302649586495e+00 6.24767e-12 4.92473e-12 ----------------------------------------------------------------------------------------------------- 29 N 1 -3.744963109780509e+00 -3.744963109779633e+00 8.76632e-13 4.66116e-11 2 2.264188843933219e+00 2.264188843934393e+00 1.17462e-12 5.33262e-11 3 3.709466195028611e+00 3.709466195019647e+00 8.96350e-12 1.42934e-09 * ----------------------------------------------------------------------------------------------------- 30 N 1 -2.175060852006406e-01 -2.175060851994078e-01 1.23285e-12 4.75489e-12 2 1.220843130779556e+00 1.220843130782594e+00 3.03824e-12 2.12894e-11 3 2.428911308815114e+00 2.428911308814052e+00 1.06137e-12 3.89875e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 -2.813750350417478e+00 -2.813750350415495e+00 1.98330e-12 1.15543e-11 2 5.683609001186652e-01 5.683609001140233e-01 4.64195e-12 3.34095e-11 3 -1.841611219554878e+00 -1.841611219558166e+00 3.28781e-12 7.23710e-12 ----------------------------------------------------------------------------------------------------- 32 N 1 -6.572676561984003e-01 -6.572676562030648e-01 4.66449e-12 7.72133e-11 2 -3.311730811392525e+00 -3.311730811392315e+00 2.10942e-13 3.32436e-11 3 -1.917754743123312e+00 -1.917754743121909e+00 1.40310e-12 3.23586e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 3.41903e-11 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 = Ga N | a0 = 3.4580722052744024 | (Configuration in file "config-GaN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 1.041713794644366e+00 1.041713794643454e+00 9.12603e-13 6.33138e-12 2 1.057766340867893e+00 1.057766340871672e+00 3.77831e-12 9.93650e-13 3 1.757884557539333e-02 1.757884557497288e-02 4.20445e-13 2.70063e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -6.175205447488948e+00 -6.175205447483908e+00 5.04041e-12 2.41718e-11 2 8.138370627609058e-01 8.138370627592338e-01 1.67200e-12 6.93752e-11 3 -2.788451837649109e+00 -2.788451837653906e+00 4.79750e-12 5.77018e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 -1.588358374722166e-01 -1.588358374721253e-01 9.12881e-14 6.19723e-11 2 -2.072323114304905e+00 -2.072323114306073e+00 1.16707e-12 2.55995e-11 3 -1.336282416032506e+00 -1.336282416027471e+00 5.03486e-12 6.45801e-11 ----------------------------------------------------------------------------------------------------- 4 N 1 9.490479753012765e-01 9.490479753028623e-01 1.58584e-12 1.50481e-11 2 1.898208435750745e+00 1.898208435748503e+00 2.24221e-12 7.04328e-11 3 1.570976217571909e+00 1.570976217558258e+00 1.36511e-11 1.93046e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 1.164134217782590e+00 1.164134217781630e+00 9.60787e-13 1.39437e-11 2 -4.597833504514242e+00 -4.597833504514942e+00 7.00773e-13 3.08793e-11 3 -2.201818802404112e-01 -2.201818802419929e-01 1.58171e-12 2.59187e-12 ----------------------------------------------------------------------------------------------------- 6 Ga 1 2.166145858860804e+00 2.166145858857755e+00 3.04912e-12 6.55076e-12 2 -1.163728594798339e+00 -1.163728594800869e+00 2.52953e-12 4.28293e-11 3 -4.516420598938273e-01 -4.516420598920213e-01 1.80594e-12 5.44265e-12 ----------------------------------------------------------------------------------------------------- 7 N 1 -1.202222672222939e+00 -1.202222672225041e+00 2.10210e-12 3.27898e-11 2 1.471201348591248e+00 1.471201348590659e+00 5.88418e-13 1.75615e-12 3 -3.084105666280990e+00 -3.084105666281942e+00 9.52571e-13 2.03602e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 4.540207109417989e+00 4.540207109423304e+00 5.31486e-12 8.44125e-12 2 -1.565077400202381e+00 -1.565077400214921e+00 1.25400e-11 3.50546e-11 3 2.926339867366721e+00 2.926339867364060e+00 2.66143e-12 6.98019e-12 ----------------------------------------------------------------------------------------------------- 9 Ga 1 2.862722837184948e-01 2.862722837163875e-01 2.10731e-12 1.12061e-11 2 2.617539543698911e+00 2.617539543697787e+00 1.12355e-12 1.11475e-11 3 2.851162007735525e+00 2.851162007741236e+00 5.71143e-12 3.52540e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 7.863780437807001e-01 7.863780437795219e-01 1.17817e-12 6.30074e-12 2 -2.718930271945947e-02 -2.718930271946667e-02 7.19910e-15 6.21495e-12 3 1.054486389008057e+00 1.054486389008058e+00 1.11022e-15 2.47935e-12 ----------------------------------------------------------------------------------------------------- 11 N 1 -5.745524057275749e+00 -5.745524057255856e+00 1.98934e-11 3.00879e-11 2 -1.274112945140013e+00 -1.274112945139741e+00 2.72227e-13 3.04607e-11 3 -1.946032847695097e+00 -1.946032847688839e+00 6.25877e-12 4.58658e-11 ----------------------------------------------------------------------------------------------------- 12 N 1 -3.568279079740093e-01 -3.568279079717689e-01 2.24037e-12 3.26467e-12 2 -3.098816606172045e+00 -3.098816606167809e+00 4.23661e-12 3.84577e-11 3 -1.130784961157739e+00 -1.130784961157263e+00 4.75397e-13 9.86544e-12 ----------------------------------------------------------------------------------------------------- 13 N 1 7.234458134362767e-01 7.234458134353787e-01 8.97948e-13 4.31895e-11 2 4.925907804230203e-02 4.925907804107618e-02 1.22585e-12 8.99898e-12 3 -3.910120618511383e+00 -3.910120618514588e+00 3.20499e-12 1.39005e-10 * ----------------------------------------------------------------------------------------------------- 14 Ga 1 9.721180156160165e-01 9.721180156145464e-01 1.47016e-12 2.25737e-11 2 2.641457693906836e+00 2.641457693921123e+00 1.42863e-11 6.41998e-11 3 -4.787150570320440e+00 -4.787150570321159e+00 7.18536e-13 1.42055e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 3.827903187580763e+00 3.827903187583090e+00 2.32703e-12 5.06448e-11 2 -2.586879297697823e+00 -2.586879297703470e+00 5.64704e-12 7.38076e-12 3 5.278547366096528e+00 5.278547366095674e+00 8.53539e-13 5.67386e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 -2.780842401169899e+00 -2.780842401181175e+00 1.12759e-11 1.19988e-11 2 6.159454035413392e+00 6.159454035401731e+00 1.16618e-11 1.03783e-10 3 -1.391635382171968e+00 -1.391635382171158e+00 8.09575e-13 8.88007e-11 ----------------------------------------------------------------------------------------------------- 17 N 1 1.385439456748936e+00 1.385439456745718e+00 3.21809e-12 8.41749e-12 2 1.082937560892207e+00 1.082937560897175e+00 4.96714e-12 1.65330e-11 3 2.065047906688384e-01 2.065047906683940e-01 4.44339e-13 7.34171e-12 ----------------------------------------------------------------------------------------------------- 18 Ga 1 -7.474136904589281e+00 -7.474136904590558e+00 1.27631e-12 4.61471e-11 2 -6.567415850491885e+00 -6.567415850477872e+00 1.40137e-11 2.72973e-11 3 4.202645999687321e+00 4.202645999703022e+00 1.57012e-11 6.59401e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 1.650496200017663e+00 1.650496200011011e+00 6.65201e-12 1.67009e-11 2 3.030287744619395e+00 3.030287744627014e+00 7.61879e-12 2.44236e-11 3 -1.349054485758905e+00 -1.349054485754627e+00 4.27769e-12 4.53197e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 9.214693751356213e-01 9.214693751347102e-01 9.11160e-13 1.05225e-11 2 1.633839885981370e+00 1.633839885979474e+00 1.89626e-12 1.49928e-10 * 3 -2.502052391860807e+00 -2.502052391864010e+00 3.20277e-12 2.12297e-11 ----------------------------------------------------------------------------------------------------- 21 N 1 5.167151867218257e-01 5.167151867206360e-01 1.18971e-12 3.54282e-11 2 2.031098084735733e+00 2.031098084738399e+00 2.66631e-12 2.15503e-11 3 5.920613628640002e-01 5.920613628733117e-01 9.31144e-12 3.50137e-11 ----------------------------------------------------------------------------------------------------- 22 Ga 1 -2.096487200474691e-01 -2.096487200399198e-01 7.54927e-12 1.29753e-11 2 -1.549814289622327e+00 -1.549814289621407e+00 9.20153e-13 4.73772e-11 3 3.767443485299989e+00 3.767443485300527e+00 5.38680e-13 1.83418e-11 ----------------------------------------------------------------------------------------------------- 23 N 1 -1.594862993179528e+00 -1.594862993177309e+00 2.21867e-12 4.90719e-12 2 3.177190589364124e+00 3.177190589366124e+00 1.99973e-12 4.85167e-12 3 -2.302329418989351e+00 -2.302329418987167e+00 2.18314e-12 1.68106e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 1.334685252268859e+00 1.334685252273811e+00 4.95115e-12 6.65223e-12 2 -5.255554892495233e+00 -5.255554892475590e+00 1.96430e-11 6.99814e-11 3 3.286262465621622e+00 3.286262465634725e+00 1.31029e-11 3.52496e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 1.607156121233809e+00 1.607156121233879e+00 7.03881e-14 2.65554e-11 2 -2.216871370106356e-01 -2.216871370172659e-01 6.63039e-12 6.82790e-12 3 -1.058339249563259e+00 -1.058339249564809e+00 1.55032e-12 2.55158e-11 ----------------------------------------------------------------------------------------------------- 26 N 1 -3.802241685713316e-01 -3.802241685747290e-01 3.39739e-12 2.62525e-11 2 -1.443501019829678e+00 -1.443501019834002e+00 4.32410e-12 2.75961e-11 3 2.243304520921261e+00 2.243304520907507e+00 1.37539e-11 1.65246e-11 ----------------------------------------------------------------------------------------------------- 27 N 1 -1.155200330173882e+00 -1.155200330177405e+00 3.52207e-12 9.61389e-11 2 1.949131744023438e-01 1.949131744126979e-01 1.03541e-11 4.86692e-11 3 -2.931331292088604e-01 -2.931331291912642e-01 1.75963e-11 3.38328e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 2.319001872307231e+00 2.319001872306170e+00 1.06093e-12 1.28564e-11 2 -6.250332184000669e-01 -6.250332184036458e-01 3.57891e-12 3.10328e-11 3 -1.871630975815725e+00 -1.871630975818022e+00 2.29705e-12 7.06901e-12 ----------------------------------------------------------------------------------------------------- 29 Ga 1 1.281078605982819e-01 1.281078606073938e-01 9.11191e-12 8.15127e-11 2 4.238468966013595e+00 4.238468966013906e+00 3.11751e-13 3.16920e-11 3 2.636561230343441e+00 2.636561230341950e+00 1.49081e-12 3.30558e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 4.298369643531956e-01 4.298369643536119e-01 4.16278e-13 3.16033e-11 2 -9.069143108986399e-01 -9.069143109004197e-01 1.77980e-12 6.85833e-11 3 -5.618897609678313e-01 -5.618897609699629e-01 2.13163e-12 4.13636e-12 ----------------------------------------------------------------------------------------------------- 31 N 1 1.314491795894426e+00 1.314491795895127e+00 7.01439e-13 1.79887e-11 2 4.626109932179805e-01 4.626109932099075e-01 8.07299e-12 2.88262e-11 3 -3.735075820675153e-01 -3.735075820678511e-01 3.35787e-13 1.19341e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -8.312349452538876e-01 -8.312349452520041e-01 1.88349e-12 3.23931e-11 2 3.958109460386928e-01 3.958109460387308e-01 3.80251e-14 1.24487e-11 3 7.244506854251040e-01 7.244506854272790e-01 2.17493e-12 4.51130e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 7.11268e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.01757e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.01757e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.