!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_000 Supported species : As Ga 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 = As | a0 = 4.12642765045 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 9.700153513366411e-01 9.700153513358226e-01 8.18456e-13 6.80822e-12 2 9.446344423897199e-01 9.446344423940090e-01 4.28901e-12 6.42664e-12 3 1.106617830252335e+00 1.106617830254460e+00 2.12497e-12 7.60259e-12 ----------------------------------------------------------------------------------------------------- 2 As 1 -3.421994938001158e-01 -3.421994937987273e-01 1.38844e-12 3.22753e-11 2 -5.166212880482325e-01 -5.166212880437852e-01 4.44733e-12 2.57238e-11 3 5.399720185932662e-01 5.399720185931983e-01 6.78346e-14 4.62882e-11 ----------------------------------------------------------------------------------------------------- 3 As 1 -7.663414272898408e-01 -7.663414272863099e-01 3.53084e-12 1.20891e-11 2 6.768800228838785e-01 6.768800228834443e-01 4.34208e-13 7.57050e-12 3 -6.018916833393200e-01 -6.018916833459014e-01 6.58140e-12 3.97747e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 6.570048015992122e-01 6.570048016053185e-01 6.10634e-12 1.76030e-11 2 -4.690275077962843e-01 -4.690275077933507e-01 2.93360e-12 5.50220e-11 3 -4.161997511065245e-01 -4.161997511077969e-01 1.27237e-12 1.05129e-11 ----------------------------------------------------------------------------------------------------- 5 As 1 -1.015476704952246e-01 -1.015476704946771e-01 5.47506e-13 1.32978e-11 2 1.224963812410999e+00 1.224963812411966e+00 9.67670e-13 2.98586e-11 3 5.602956159539898e-01 5.602956159410453e-01 1.29445e-11 8.98837e-12 ----------------------------------------------------------------------------------------------------- 6 As 1 -6.552812547241985e-01 -6.552812547274180e-01 3.21954e-12 5.48976e-11 2 -6.929333263004170e-02 -6.929333263819479e-02 8.15309e-12 1.14223e-11 3 6.549588402540236e-01 6.549588402539711e-01 5.25135e-14 1.34339e-11 ----------------------------------------------------------------------------------------------------- 7 As 1 2.886123308187049e-01 2.886123308232049e-01 4.50001e-12 1.42079e-11 2 -6.414752959614314e-01 -6.414752959642761e-01 2.84472e-12 6.74993e-12 3 -4.527539130472868e-01 -4.527539130463087e-01 9.78106e-13 3.51236e-12 ----------------------------------------------------------------------------------------------------- 8 As 1 -4.944726418046616e-01 -4.944726418074905e-01 2.82885e-12 4.10407e-11 2 2.918847261715284e-01 2.918847261639986e-01 7.52975e-12 2.10948e-11 3 -5.269331783401183e-01 -5.269331783403963e-01 2.78000e-13 2.49715e-11 ----------------------------------------------------------------------------------------------------- 9 As 1 6.639217140600997e-01 6.639217140589999e-01 1.09979e-12 2.60232e-11 2 -9.496886470605378e-02 -9.496886470709057e-02 1.03678e-12 1.25431e-11 3 1.165848711039075e+00 1.165848711037775e+00 1.30007e-12 2.70373e-11 ----------------------------------------------------------------------------------------------------- 10 As 1 -3.162598587363666e-01 -3.162598587347056e-01 1.66095e-12 7.46976e-11 2 -3.499906016628648e-01 -3.499906016617567e-01 1.10811e-12 7.14889e-12 3 6.891343229419137e-01 6.891343229402185e-01 1.69520e-12 5.54812e-12 ----------------------------------------------------------------------------------------------------- 11 As 1 -4.186148639062123e-01 -4.186148639099650e-01 3.75266e-12 1.33166e-11 2 1.452676930983506e-01 1.452676930982977e-01 5.28189e-14 2.20015e-11 3 -3.652104208623700e-01 -3.652104208581897e-01 4.18027e-12 1.50350e-10 ----------------------------------------------------------------------------------------------------- 12 As 1 7.489392109483473e-01 7.489392109486798e-01 3.32512e-13 5.21140e-11 2 -8.306930143983113e-01 -8.306930143992937e-01 9.82325e-13 8.08431e-12 3 -4.620627469743141e-01 -4.620627469740013e-01 3.12805e-13 2.87478e-10 * ----------------------------------------------------------------------------------------------------- 13 As 1 1.270462388044028e-01 1.270462387930720e-01 1.13308e-11 8.95181e-12 2 8.235462748076716e-02 8.235462747825445e-02 2.51271e-12 5.65718e-11 3 9.754647992477034e-02 9.754647991667238e-02 8.09795e-12 1.54822e-11 ----------------------------------------------------------------------------------------------------- 14 As 1 -9.194655169962538e-01 -9.194655169986373e-01 2.38354e-12 2.65321e-12 2 -1.211436019807262e+00 -1.211436019807622e+00 3.60156e-13 8.98215e-12 3 6.925350044905892e-01 6.925350044898629e-01 7.26308e-13 2.13299e-11 ----------------------------------------------------------------------------------------------------- 15 As 1 3.834859936637158e-01 3.834859936358484e-01 2.78674e-11 2.73547e-10 * 2 5.835345170497827e-01 5.835345170836979e-01 3.39152e-11 1.06595e-09 * 3 -5.426093484240674e-01 -5.426093484069182e-01 1.71492e-11 1.39625e-09 * ----------------------------------------------------------------------------------------------------- 16 As 1 1.832549002423201e-01 1.832549002390872e-01 3.23289e-12 1.32226e-11 2 1.437319300657886e-01 1.437319300583594e-01 7.42917e-12 7.58735e-11 3 -4.956436937553598e-01 -4.956436937541174e-01 1.24234e-12 1.75493e-10 ----------------------------------------------------------------------------------------------------- 17 As 1 1.098758100917152e+00 1.098758100907187e+00 9.96492e-12 3.81408e-11 2 5.475898064016100e-01 5.475898063962468e-01 5.36327e-12 2.44460e-11 3 3.854642885043710e-03 3.854642885072087e-03 2.83766e-14 2.50633e-11 ----------------------------------------------------------------------------------------------------- 18 As 1 -2.060849532822203e-01 -2.060849532401866e-01 4.20337e-11 4.87925e-07 * 2 -4.491366629193860e-01 -4.491366628820976e-01 3.72884e-11 4.23624e-10 * 3 3.228080158317579e-01 3.228080158296851e-01 2.07279e-12 8.78018e-11 ----------------------------------------------------------------------------------------------------- 19 As 1 -5.619300095479801e-01 -5.619300095447419e-01 3.23819e-12 2.71345e-11 2 1.009168616227261e+00 1.009168616226937e+00 3.23963e-13 3.89000e-12 3 -3.717552161142444e-01 -3.717552161105933e-01 3.65108e-12 1.52258e-11 ----------------------------------------------------------------------------------------------------- 20 As 1 7.288006048580341e-01 7.288006048537427e-01 4.29146e-12 8.91909e-12 2 -4.665653950862843e-01 -4.665653950851885e-01 1.09585e-12 1.52730e-11 3 -8.879795863999391e-01 -8.879795863977711e-01 2.16804e-12 9.57041e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 -4.391078804522991e-02 -4.391078804526070e-02 3.07948e-14 2.67143e-11 2 1.591583893614295e-01 1.591583893702734e-01 8.84387e-12 2.19532e-11 3 6.043065630380490e-01 6.043065630423878e-01 4.33886e-12 2.14511e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 1.665449400740717e-01 1.665449400717942e-01 2.27751e-12 1.01523e-10 2 2.815507397292924e-01 2.815507397383885e-01 9.09611e-12 1.05128e-10 3 8.571436396993275e-01 8.571436397151487e-01 1.58212e-11 3.23458e-10 * ----------------------------------------------------------------------------------------------------- 23 As 1 -8.803108445701715e-01 -8.803108445730889e-01 2.91744e-12 2.26454e-11 2 4.504883922654974e-01 4.504883922703118e-01 4.81443e-12 2.29904e-11 3 -1.181076321001753e+00 -1.181076321003114e+00 1.36180e-12 7.40390e-11 ----------------------------------------------------------------------------------------------------- 24 As 1 3.092445042409940e-01 3.092445042460089e-01 5.01482e-12 3.66603e-11 2 -2.698594638451018e-01 -2.698594638408846e-01 4.21718e-12 2.59813e-11 3 -5.333079022703717e-01 -5.333079022707317e-01 3.59934e-13 8.84052e-11 ----------------------------------------------------------------------------------------------------- 25 As 1 -3.531406980932509e-01 -3.531406980993225e-01 6.07159e-12 2.20973e-11 2 1.126565189946316e-02 1.126565189672388e-02 2.73928e-12 2.00700e-11 3 -1.252039835927243e-01 -1.252039835886205e-01 4.10375e-12 3.61539e-11 ----------------------------------------------------------------------------------------------------- 26 As 1 -2.757905329594244e-01 -2.757905329473274e-01 1.20970e-11 9.76017e-11 2 2.911506146117575e-01 2.911506146073479e-01 4.40953e-12 8.36746e-11 3 -5.260665279195559e-02 -5.260665277567440e-02 1.62812e-11 3.33649e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 -4.342546279395569e-01 -4.342546279386713e-01 8.85569e-13 3.13299e-12 2 -9.053194607036614e-01 -9.053194606863396e-01 1.73218e-11 7.35760e-09 * 3 3.884097325127482e-01 3.884097325136716e-01 9.23372e-13 8.11450e-11 ----------------------------------------------------------------------------------------------------- 28 As 1 5.635412564458205e-01 5.635412564374488e-01 8.37175e-12 1.00087e-11 2 -3.062673964315942e-01 -3.062673964306141e-01 9.80160e-13 2.29914e-11 3 -5.538315775629946e-01 -5.538315775642875e-01 1.29285e-12 3.61111e-12 ----------------------------------------------------------------------------------------------------- 29 As 1 -2.416519010565752e-02 -2.416518997076317e-02 1.34894e-10 5.41091e-10 * 2 -3.517862059454168e-01 -3.517862057384327e-01 2.06984e-10 5.49387e-10 * 3 3.285963827806573e-01 3.285963827773962e-01 3.26117e-12 2.57026e-11 ----------------------------------------------------------------------------------------------------- 30 As 1 -2.135801026050079e-02 -2.135801026576574e-02 5.26495e-12 9.33747e-10 * 2 -4.915155294167660e-01 -4.915155294276216e-01 1.08555e-11 6.63604e-11 3 1.942860517560330e-01 1.942860517645516e-01 8.51855e-12 2.41187e-10 ----------------------------------------------------------------------------------------------------- 31 As 1 -6.731007443483895e-01 -6.731007443444100e-01 3.97948e-12 1.98622e-11 2 1.493093693791018e-01 1.493093693767279e-01 2.37396e-12 9.05016e-11 3 -4.597381316119905e-01 -4.597381316190801e-01 7.08961e-12 5.12070e-11 ----------------------------------------------------------------------------------------------------- 32 As 1 5.990591788957423e-01 5.990591788934937e-01 2.24865e-12 3.45756e-11 2 4.310226879324687e-01 4.310226879366024e-01 4.13375e-12 1.15761e-11 3 -1.775097447582445e-01 -1.775097447562589e-01 1.98558e-12 1.97307e-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 dicontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.09489e-10 max{(|F_model|+|F_numer|)/2, 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 = Ga | a0 = 4.06359386444 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 3.710128543281044e+00 3.710128543282642e+00 1.59828e-12 1.44738e-11 2 1.758118498091503e+00 1.758118498090246e+00 1.25633e-12 5.12257e-12 3 9.205218190901308e-01 9.205218190882729e-01 1.85785e-12 3.75677e-12 ----------------------------------------------------------------------------------------------------- 2 Ga 1 1.247343067621419e+00 1.247343067572848e+00 4.85707e-11 1.73481e-09 * 2 -1.069910986819210e+00 -1.069910986850831e+00 3.16200e-11 1.37240e-09 * 3 1.252044703905542e+00 1.252044703907079e+00 1.53721e-12 2.12339e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 -2.096337066827322e+00 -2.096337066845788e+00 1.84661e-11 3.30504e-07 * 2 9.732328324358157e-02 9.732328324582823e-02 2.24666e-12 1.04761e-11 3 -2.242870106571745e+00 -2.242870106592060e+00 2.03149e-11 5.67778e-05 * ----------------------------------------------------------------------------------------------------- 4 Ga 1 1.159399327205116e+00 1.159399327205326e+00 2.09610e-13 5.59623e-11 2 2.602768801327469e+00 2.602768801317735e+00 9.73399e-12 5.82423e-11 3 -9.203007293691190e-02 -9.203007293863026e-02 1.71836e-12 1.41367e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 -5.042261123472307e-02 -5.042261125105896e-02 1.63359e-11 6.51836e-10 * 2 2.137723553668982e+00 2.137723553685456e+00 1.64748e-11 1.82939e-09 * 3 1.722026258997827e+00 1.722026258993167e+00 4.66005e-12 4.21498e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 1.108915670911339e-01 1.108915670881438e-01 2.99002e-12 9.66734e-11 2 8.381795014104647e-01 8.381795014265807e-01 1.61160e-11 2.00330e-05 * 3 1.394988404449178e+00 1.394988404452527e+00 3.34843e-12 9.93028e-12 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -4.031881559174484e+00 -4.031881559171238e+00 3.24540e-12 2.71863e-11 2 -1.566841880433668e-01 -1.566841880445194e-01 1.15258e-12 9.34897e-12 3 3.180262712152015e+00 3.180262712149737e+00 2.27818e-12 1.26468e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -6.414976515606957e-02 -6.414976514774288e-02 8.32669e-12 6.14722e-11 2 -1.888887688205139e+00 -1.888887688198173e+00 6.96576e-12 3.35834e-11 3 -3.114476713337792e-01 -3.114476713282742e-01 5.50493e-12 3.89081e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 -3.189563980205570e-01 -3.189563980230118e-01 2.45476e-12 6.56475e-12 2 -6.745988880050927e-01 -6.745988880044743e-01 6.18394e-13 1.21754e-11 3 1.102441888825471e+00 1.102441888829700e+00 4.22951e-12 2.37024e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 1.884388517489503e+00 1.884388517495758e+00 6.25477e-12 1.06473e-11 2 -1.189469439063132e+00 -1.189469439065039e+00 1.90625e-12 1.42861e-11 3 2.732145913208502e+00 2.732145913207895e+00 6.07070e-13 3.02474e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -7.460549365448332e-01 -7.460549365468760e-01 2.04281e-12 2.94329e-11 2 8.727784172622003e-01 8.727784172589897e-01 3.21054e-12 6.91092e-11 3 -2.560683407765948e+00 -2.560683407764845e+00 1.10356e-12 5.93690e-11 ----------------------------------------------------------------------------------------------------- 12 Ga 1 9.551456740810688e-01 9.551456740762958e-01 4.77296e-12 1.88438e-11 2 -2.733383570294036e-01 -2.733383570301941e-01 7.90534e-13 1.25351e-11 3 7.564004834980622e-01 7.564004834983232e-01 2.61013e-13 1.57817e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -2.190878432692338e+00 -2.190878432684351e+00 7.98694e-12 2.16174e-11 2 -7.378170560461913e-01 -7.378170560375448e-01 8.64653e-12 2.66785e-11 3 1.219132780756540e-01 1.219132780640587e-01 1.15953e-11 1.93438e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 1.336787388815083e-01 1.336787388808944e-01 6.13953e-13 8.71977e-12 2 5.808499857078956e-02 5.808499857023926e-02 5.50303e-13 7.36880e-12 3 -1.457600628944624e+00 -1.457600628946449e+00 1.82521e-12 9.60476e-12 ----------------------------------------------------------------------------------------------------- 15 Ga 1 2.987406788711215e-01 2.987406788722977e-01 1.17611e-12 1.32050e-10 2 -1.486694360844083e+00 -1.486694360844681e+00 5.97744e-13 1.30933e-11 3 -2.118054447994220e-01 -2.118054448075248e-01 8.10285e-12 4.79239e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 -4.429196901732791e+00 -4.429196901741292e+00 8.50076e-12 1.76372e-10 2 -4.359213991423436e-01 -4.359213991451100e-01 2.76640e-12 1.80070e-11 3 1.457931014421197e+00 1.457931014420840e+00 3.56382e-13 6.69578e-11 ----------------------------------------------------------------------------------------------------- 17 Ga 1 3.269041830568487e-01 3.269041830548952e-01 1.95344e-12 1.52186e-11 2 2.587568039007010e+00 2.587568039008723e+00 1.71241e-12 1.55094e-11 3 2.224898228054061e+00 2.224898228051342e+00 2.71960e-12 3.19442e-11 ----------------------------------------------------------------------------------------------------- 18 Ga 1 -8.832964481493082e-01 -8.832964481469762e-01 2.33202e-12 1.32479e-10 2 -2.078309948448517e+00 -2.078309948454800e+00 6.28342e-12 2.43695e-10 * 3 5.453007755724020e-01 5.453007755925722e-01 2.01702e-11 1.65501e-10 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -1.222998895330141e+00 -1.222998895334872e+00 4.73110e-12 9.10516e-12 2 2.817959442597867e+00 2.817959442599923e+00 2.05613e-12 2.44176e-10 * 3 -2.237896574275204e-01 -2.237896574196345e-01 7.88594e-12 1.17004e-11 ----------------------------------------------------------------------------------------------------- 20 Ga 1 2.548334994299790e+00 2.548334994294402e+00 5.38813e-12 4.33658e-11 2 -3.920088489089899e+00 -3.920088489087338e+00 2.56151e-12 4.94498e-11 3 -2.552088112723182e+00 -2.552088112722645e+00 5.37348e-13 8.00071e-12 ----------------------------------------------------------------------------------------------------- 21 Ga 1 3.507446866500474e+00 3.507446866493899e+00 6.57518e-12 5.28280e-11 2 8.219150022670166e-01 8.219150022634174e-01 3.59923e-12 1.85011e-11 3 -2.681728563670268e+00 -2.681728563672810e+00 2.54241e-12 4.45777e-11 ----------------------------------------------------------------------------------------------------- 22 Ga 1 -2.525270866804705e+00 -2.525270866800489e+00 4.21618e-12 1.57434e-10 2 -5.172892139027282e-02 -5.172892139004805e-02 2.24765e-13 5.84897e-12 3 6.172478064376961e-01 6.172478064368166e-01 8.79408e-13 3.51441e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -4.206503893272424e-01 -4.206503893274512e-01 2.08777e-13 2.25586e-12 2 3.285588028246301e-01 3.285588028249131e-01 2.83051e-13 5.34972e-12 3 -8.537963773028928e-03 -8.537963773346282e-03 3.17354e-13 4.52252e-12 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -1.335558097204692e+00 -1.335558097197719e+00 6.97242e-12 1.93725e-11 2 1.427271844212472e+00 1.427271844198513e+00 1.39591e-11 5.49112e-11 3 -2.485706841648907e+00 -2.485706841649839e+00 9.32587e-13 6.47975e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 2.168289754067829e+00 2.168289754072758e+00 4.92895e-12 2.18519e-11 2 1.454176526878748e-01 1.454176526904610e-01 2.58621e-12 1.69897e-11 3 2.127456779596585e-01 2.127456779576547e-01 2.00381e-12 6.46701e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -5.818001531352011e-01 -5.818001531345278e-01 6.73239e-13 2.09968e-11 2 -1.076769305762312e+00 -1.076769305759220e+00 3.09242e-12 1.57747e-11 3 3.042439896247874e+00 3.042439896245731e+00 2.14362e-12 9.15810e-11 ----------------------------------------------------------------------------------------------------- 27 Ga 1 3.420610772531855e+00 3.420610772508151e+00 2.37041e-11 7.23257e-11 2 1.464382240869222e+00 1.464382240858307e+00 1.09148e-11 2.39951e-10 * 3 -1.312251567500292e+00 -1.312251567498320e+00 1.97198e-12 6.71723e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 1.536160098666210e+00 1.536160098667234e+00 1.02407e-12 1.76481e-12 2 -4.455061067135468e-01 -4.455061067126469e-01 8.99947e-13 1.02657e-12 3 -1.324919426944377e+00 -1.324919426942376e+00 2.00107e-12 9.04876e-12 ----------------------------------------------------------------------------------------------------- 29 Ga 1 2.593290960858223e+00 2.593290960863233e+00 5.00977e-12 1.48583e-11 2 7.830318515825816e-01 7.830318515698791e-01 1.27025e-11 3.43691e-11 3 1.444449562318401e+00 1.444449562286756e+00 3.16454e-11 6.30416e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -2.644765823801813e+00 -2.644765823796110e+00 5.70299e-12 4.38214e-11 2 -3.555345968376213e+00 -3.555345968375146e+00 1.06626e-12 1.11000e-11 3 3.674026998262159e+00 3.674026998248141e+00 1.40177e-11 2.89346e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -1.226030863576173e-01 -1.226030863701101e-01 1.24928e-11 2.02847e-11 2 3.303578586826734e+00 3.303578586826594e+00 1.39888e-13 2.23159e-11 3 -2.814507361863714e+00 -2.814507361854439e+00 9.27569e-12 5.94933e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -1.935932313009304e+00 -1.935932313003262e+00 6.04228e-12 4.45819e-11 2 -3.003589413471663e+00 -3.003589413482765e+00 1.11018e-11 4.09244e-10 * 3 -6.121818593572114e+00 -6.121818593571349e+00 7.65610e-13 2.77156e-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 dicontinuities. Maximum error obtained for particle = 8, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.29801e-10 max{(|F_model|+|F_numer|)/2, 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 = As Ga | a0 = 4.22257369173 | (Configuration in file "config-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 -1.672200897008218e+00 -1.672200897009486e+00 1.26810e-12 1.47480e-11 2 -2.658251956511541e+00 -2.658251956510538e+00 1.00231e-12 2.82188e-11 3 7.806618602204496e-02 7.806618602088432e-02 1.16064e-12 8.11688e-12 ----------------------------------------------------------------------------------------------------- 2 As 1 -2.062010747206518e+00 -2.062010747207456e+00 9.37472e-13 2.11209e-11 2 8.157976411890253e-01 8.157976411868612e-01 2.16416e-12 6.34603e-12 3 -2.159633301952875e+00 -2.159633301952904e+00 2.88658e-14 5.71188e-12 ----------------------------------------------------------------------------------------------------- 3 Ga 1 2.500822708912411e+00 2.500822708914333e+00 1.92157e-12 4.22533e-11 2 -1.399561721329847e+00 -1.399561721331152e+00 1.30496e-12 8.55116e-12 3 -1.749488449901826e+00 -1.749488449900067e+00 1.75882e-12 1.49700e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 -3.204779446954952e+00 -3.204779446959701e+00 4.74865e-12 9.48575e-12 2 1.055898942734330e+00 1.055898942740298e+00 5.96789e-12 2.28957e-11 3 -9.495850557939192e-01 -9.495850558055012e-01 1.15821e-11 4.11181e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 2.119180378415158e+00 2.119180378415849e+00 6.91003e-13 2.54996e-12 2 -2.361771274413878e+00 -2.361771274407693e+00 6.18527e-12 1.08700e-11 3 4.195295718785878e-01 4.195295718777780e-01 8.09797e-13 1.04032e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 7.328682953510087e-01 7.328682953507456e-01 2.63123e-13 2.60691e-12 2 9.974914237456536e-01 9.974914237447949e-01 8.58646e-13 6.63105e-11 3 6.366674105033503e-01 6.366674105030384e-01 3.11862e-13 1.29950e-11 ----------------------------------------------------------------------------------------------------- 7 As 1 1.368088222152390e+00 1.368088222153460e+00 1.07003e-12 1.38285e-11 2 -1.166733338191627e+00 -1.166733338188196e+00 3.43103e-12 1.18086e-11 3 -4.593258663775232e+00 -4.593258663775682e+00 4.50306e-13 6.23412e-12 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -3.733303728056870e+00 -3.733303728053777e+00 3.09353e-12 9.61764e-12 2 2.919690568247081e+00 2.919690568247111e+00 3.01981e-14 1.30362e-11 3 -2.150091607971805e+00 -2.150091607970166e+00 1.63913e-12 1.89608e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 4.820969158565913e-01 4.820969158602790e-01 3.68772e-12 5.50621e-12 2 1.023415654558795e+00 1.023415654558857e+00 6.17284e-14 5.68234e-12 3 -5.984052969868130e-02 -5.984052969878250e-02 1.01204e-13 6.60098e-12 ----------------------------------------------------------------------------------------------------- 10 As 1 -1.541928455412418e-01 -1.541928455434929e-01 2.25112e-12 2.60443e-11 2 2.684544930448759e+00 2.684544930449591e+00 8.32223e-13 3.16200e-11 3 -7.299281665899330e-01 -7.299281665892335e-01 6.99441e-13 8.03324e-12 ----------------------------------------------------------------------------------------------------- 11 As 1 -5.115847741320517e-01 -5.115847741300483e-01 2.00340e-12 1.70199e-11 2 2.032476220631817e+00 2.032476220628519e+00 3.29781e-12 2.84239e-11 3 4.444293188641479e+00 4.444293188643906e+00 2.42650e-12 1.89564e-11 ----------------------------------------------------------------------------------------------------- 12 Ga 1 -1.960017286588609e-02 -1.960017286573287e-02 1.53218e-13 2.47952e-12 2 -6.543332709249520e-01 -6.543332709257224e-01 7.70384e-13 7.01561e-12 3 -1.243286355635525e-01 -1.243286355634229e-01 1.29591e-13 1.72828e-12 ----------------------------------------------------------------------------------------------------- 13 As 1 3.836445521974470e+00 3.836445521967059e+00 7.41096e-12 2.66756e-11 2 -2.025325307216532e+00 -2.025325307216690e+00 1.58096e-13 1.92788e-11 3 -4.660055730314189e+00 -4.660055730312672e+00 1.51701e-12 3.01359e-12 ----------------------------------------------------------------------------------------------------- 14 Ga 1 6.954414749694257e-02 6.954414749437943e-02 2.56314e-12 1.90792e-12 2 3.234462719542536e-01 3.234462719530889e-01 1.16473e-12 6.35031e-12 3 2.542966077728413e-01 2.542966077721598e-01 6.81455e-13 4.63252e-12 ----------------------------------------------------------------------------------------------------- 15 Ga 1 1.232192210828468e+00 1.232192210825463e+00 3.00493e-12 5.87841e-12 2 2.269177241905678e+00 2.269177241890361e+00 1.53171e-11 4.32090e-11 3 1.222330738652311e+00 1.222330738658932e+00 6.62048e-12 2.86946e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 -8.375720668127619e-01 -8.375720668124973e-01 2.64566e-13 2.02102e-11 2 1.090414556783090e+00 1.090414556778699e+00 4.39093e-12 3.70148e-12 3 -2.785477842063825e-01 -2.785477842040787e-01 2.30388e-12 4.07341e-12 ----------------------------------------------------------------------------------------------------- 17 As 1 -8.321322829847242e-01 -8.321322829864948e-01 1.77058e-12 6.65890e-12 2 -2.476886695314146e+00 -2.476886695314513e+00 3.66374e-13 1.18727e-11 3 8.896046224785025e-01 8.896046224762452e-01 2.25731e-12 6.80356e-12 ----------------------------------------------------------------------------------------------------- 18 As 1 -1.259481084248667e-01 -1.259481084289287e-01 4.06206e-12 1.21113e-11 2 -4.184406517489666e+00 -4.184406517490562e+00 8.96172e-13 4.34648e-11 3 -6.893034026210678e-01 -6.893034026248591e-01 3.79130e-12 2.39929e-11 ----------------------------------------------------------------------------------------------------- 19 As 1 1.835303226272580e-01 1.835303226254115e-01 1.84644e-12 9.24849e-12 2 -5.829871847851344e-01 -5.829871847907511e-01 5.61662e-12 2.65810e-11 3 -1.160513096707920e-02 -1.160513096759004e-02 5.10841e-13 9.70743e-12 ----------------------------------------------------------------------------------------------------- 20 Ga 1 -4.893069475025111e-02 -4.893069474625176e-02 3.99936e-12 3.93916e-11 2 2.381873218531581e+00 2.381873218535870e+00 4.28990e-12 5.46501e-11 3 2.396506553290573e-01 2.396506553244052e-01 4.65211e-12 1.05305e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 -4.850459304126020e+00 -4.850459304125410e+00 6.10179e-13 1.73914e-11 2 -4.911386539396897e+00 -4.911386539397804e+00 9.06830e-13 2.50466e-11 3 3.042508241863774e+00 3.042508241865147e+00 1.37357e-12 3.74567e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 7.049547373001150e+00 7.049547373002795e+00 1.64491e-12 3.18243e-11 2 3.464852971713537e+00 3.464852971712206e+00 1.33094e-12 1.76250e-11 3 1.523601531885434e+00 1.523601531884948e+00 4.86278e-13 3.17195e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 1.613607710257373e+00 1.613607710257047e+00 3.25961e-13 1.70604e-11 2 -6.467516961865271e-01 -6.467516961858348e-01 6.92224e-13 8.75300e-12 3 9.009356335189356e-01 9.009356335176635e-01 1.27209e-12 2.12819e-11 ----------------------------------------------------------------------------------------------------- 24 As 1 -2.161565227582422e+00 -2.161565227584146e+00 1.72395e-12 4.47735e-11 2 -2.028792792547835e+00 -2.028792792546267e+00 1.56852e-12 1.97953e-11 3 6.426783098177187e+00 6.426783098171179e+00 6.00764e-12 2.40270e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 5.028438592187281e-01 5.028438592248005e-01 6.07236e-12 5.48868e-11 2 3.024989882418737e+00 3.024989882417904e+00 8.33111e-13 3.66569e-11 3 2.760513220689082e+00 2.760513220687348e+00 1.73372e-12 3.44347e-12 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -3.762475983835845e-01 -3.762475983845051e-01 9.20597e-13 3.17263e-11 2 -8.913000357544602e-01 -8.913000357527336e-01 1.72651e-12 3.36897e-12 3 1.193108157666343e+00 1.193108157662095e+00 4.24816e-12 1.11613e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 -4.123200228910923e+00 -4.123200228907086e+00 3.83693e-12 1.67537e-11 2 1.810576694141440e+00 1.810576694138924e+00 2.51554e-12 1.92679e-11 3 3.821818761693216e+00 3.821818761691894e+00 1.32205e-12 1.92902e-10 * ----------------------------------------------------------------------------------------------------- 28 As 1 3.253075336648968e-01 3.253075336630977e-01 1.79912e-12 1.96589e-11 2 -1.526785267375208e+00 -1.526785267375820e+00 6.11511e-13 6.71485e-12 3 -1.380137324088194e+00 -1.380137324085418e+00 2.77622e-12 9.16578e-12 ----------------------------------------------------------------------------------------------------- 29 Ga 1 3.883848595153641e+00 3.883848595154909e+00 1.26876e-12 4.63607e-11 2 2.833243097638544e+00 2.833243097640644e+00 2.09921e-12 1.31251e-11 3 -4.926171717777981e+00 -4.926171717778572e+00 5.90639e-13 3.24878e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -1.038274879650954e+00 -1.038274879649188e+00 1.76592e-12 2.49718e-11 2 -2.053843118512596e+00 -2.053843118516747e+00 4.15090e-12 2.83524e-10 * 3 -1.748965504995571e-01 -1.748965505041262e-01 4.56910e-12 1.64808e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -1.119876030763116e+00 -1.119876030764693e+00 1.57763e-12 1.00542e-10 * 2 -2.576413239753859e-01 -2.576413239763947e-01 1.00875e-12 1.10454e-10 * 3 -7.563085844655337e-01 -7.563085844661031e-01 5.69322e-13 1.55653e-11 ----------------------------------------------------------------------------------------------------- 32 As 1 9.719552392449070e-01 9.719552392452542e-01 3.47167e-13 3.63996e-11 2 1.098868723283916e+00 1.098868723283335e+00 5.80203e-13 6.54432e-12 3 -2.460526990584339e+00 -2.460526990585018e+00 6.79456e-13 2.31926e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = --------------------------------- = 8.17351e-11 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.09489e-10 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.09489e-10 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. 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.