!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 Supported species : H Mg 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 = H | a0 = 2.8151473999023438 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.281938508608054e+00 1.281938508682336e+00 7.42817e-11 2.45338e-09 2 1.576553675141101e+00 1.576553675150787e+00 9.68559e-12 4.07324e-10 3 1.804648448828091e+00 1.804648448944915e+00 1.16823e-10 3.83614e-09 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.220343604966063e-01 -1.220343605316921e-01 3.50858e-11 1.50217e-09 2 -7.647038646993068e-01 -7.647038645465981e-01 1.52709e-10 9.18451e-10 3 1.263754666175924e+00 1.263754665538586e+00 6.37338e-10 3.43679e-09 ----------------------------------------------------------------------------------------------------- 3 H 1 -9.030371513432455e-01 -9.030371513212683e-01 2.19772e-11 1.03019e-09 2 1.293363595203382e+00 1.293363595153137e+00 5.02451e-11 6.87424e-10 3 -2.365820123383083e-01 -2.365820123797323e-01 4.14240e-11 7.11948e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 1.255375286897882e+00 1.255375286893477e+00 4.40492e-12 4.19766e-09 2 -1.161961476361624e+00 -1.161961476378139e+00 1.65157e-11 1.65319e-09 3 -9.158797697769084e-01 -9.158797697732906e-01 3.61788e-12 3.90592e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 4.158074951343976e-02 4.158074925485802e-02 2.58582e-10 1.93660e-09 2 1.556126689985284e+00 1.556126690076824e+00 9.15399e-11 1.44257e-09 3 6.350117301647690e-01 6.350117301822180e-01 1.74490e-11 1.12559e-09 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.270734522717562e+00 -1.270734522607360e+00 1.10202e-10 1.39691e-09 2 -8.143821338138215e-01 -8.143821340929916e-01 2.79170e-10 4.54070e-10 3 1.545083797496921e+00 1.545083797405917e+00 9.10034e-11 1.14255e-09 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.226738139659803e-01 -5.226738138103125e-01 1.55668e-10 1.07552e-09 2 1.033348497476738e+00 1.033348497411186e+00 6.55518e-11 3.38358e-10 3 -5.054765710452791e-01 -5.054765709864614e-01 5.88177e-11 1.07963e-09 ----------------------------------------------------------------------------------------------------- 8 H 1 2.880572680705964e-01 2.880572680410356e-01 2.95608e-11 2.46164e-09 2 -4.286814749816635e-01 -4.286814749465229e-01 3.51406e-11 4.54235e-10 3 -3.825194660088931e-01 -3.825194661580701e-01 1.49177e-10 1.14875e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 7.947605352652825e-01 7.947605350657327e-01 1.99550e-10 1.26994e-09 2 7.052092723652806e-01 7.052092723785228e-01 1.32422e-11 7.84983e-10 3 1.718570142126960e+00 1.718570142100967e+00 2.59925e-11 4.08843e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -6.110581372859625e-01 -6.110581366145800e-01 6.71383e-10 3.70719e-09 2 -1.295096481126167e+00 -1.295096481063616e+00 6.25511e-11 8.76770e-10 3 6.881305470926358e-01 6.881305464354515e-01 6.57184e-10 4.23322e-09 ----------------------------------------------------------------------------------------------------- 11 H 1 -6.772075434879106e-01 -6.772075435760191e-01 8.81085e-11 5.06175e-09 2 1.287949520847225e-01 1.287949521666264e-01 8.19039e-11 4.85037e-09 3 -5.091416368085345e-01 -5.091416368008495e-01 7.68507e-12 1.82465e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 1.127688366927737e+00 1.127688370325188e+00 3.39745e-09 3.79185e-09 2 -1.445947303211257e+00 -1.445947303342816e+00 1.31559e-10 1.93754e-09 3 -6.138096242128093e-01 -6.138096240574454e-01 1.55364e-10 1.92677e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 3.853285510115594e-01 3.853285514541346e-01 4.42575e-10 1.36694e-09 2 5.026414813460751e-01 5.026414814354765e-01 8.94014e-11 9.40565e-10 3 1.545536513881927e-01 1.545536519483064e-01 5.60114e-10 2.66009e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.290173285347324e+00 -1.290173285326901e+00 2.04232e-11 1.96938e-10 2 -1.177821366156670e+00 -1.177821366142371e+00 1.42988e-11 1.09164e-09 3 8.592739027706630e-01 8.592739029829795e-01 2.12316e-10 6.81360e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 5.284225478611919e-01 5.284225477100964e-01 1.51095e-10 7.36729e-10 2 1.428584556947382e-01 1.428584556070267e-01 8.77115e-11 4.98666e-09 3 -3.577940747678842e-01 -3.577940747993455e-01 3.14613e-11 7.96063e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 1.949557986152552e-01 1.949557988372753e-01 2.22020e-10 1.24653e-09 2 5.215184712378693e-01 5.215184718685967e-01 6.30727e-10 1.78153e-09 3 -3.252405345424576e-01 -3.252405345713793e-01 2.89217e-11 5.95281e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 1.719531800696737e+00 1.719531800254718e+00 4.42019e-10 2.13040e-09 2 1.155152990043804e+00 1.155152989805265e+00 2.38539e-10 2.80315e-09 3 6.982724195224201e-01 6.982724195338091e-01 1.13890e-11 3.36871e-09 ----------------------------------------------------------------------------------------------------- 18 H 1 -3.366904463004108e-01 -3.366904463179040e-01 1.74931e-11 1.35090e-09 2 -7.909437997195758e-01 -7.909437997395306e-01 1.99547e-11 5.96081e-09 * 3 4.818094219820644e-01 4.818094227544248e-01 7.72360e-10 3.17891e-09 ----------------------------------------------------------------------------------------------------- 19 H 1 -7.621740056818268e-01 -7.621740059276672e-01 2.45840e-10 9.85079e-10 2 1.765454375367902e+00 1.765454375557318e+00 1.89415e-10 9.95571e-10 3 -1.128438176039605e+00 -1.128438175936943e+00 1.02662e-10 1.00738e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 1.351846915241030e+00 1.351846915507656e+00 2.66626e-10 1.99253e-09 2 -1.337565488036204e+00 -1.337565488026851e+00 9.35341e-12 1.25890e-09 3 -1.499071497841177e+00 -1.499071497951793e+00 1.10616e-10 7.71710e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 6.213894006418027e-01 6.213894006105154e-01 3.12873e-11 8.42440e-10 2 1.251567448439921e+00 1.251567447661963e+00 7.77958e-10 4.16628e-09 3 7.864182644694829e-01 7.864182645832863e-01 1.13803e-10 2.05097e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.044824564510749e+00 -1.044824564451359e+00 5.93898e-11 4.62964e-10 2 -1.006766808552281e+00 -1.006766808580912e+00 2.86315e-11 8.37553e-10 3 3.907896909364177e-01 3.907896910690137e-01 1.32596e-10 6.74850e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.504824331995635e+00 -1.504824331794374e+00 2.01261e-10 4.18464e-10 2 8.887962490649925e-01 8.887962491855522e-01 1.20560e-10 3.20779e-09 3 -1.712347055323334e+00 -1.712347055180031e+00 1.43303e-10 1.42080e-09 ----------------------------------------------------------------------------------------------------- 24 H 1 2.577216214805886e-01 2.577216212767993e-01 2.03789e-10 1.77286e-07 * 2 -5.843068396462028e-01 -5.843068397045414e-01 5.83387e-11 5.28292e-10 3 -1.446990522601968e+00 -1.446990521934398e+00 6.67570e-10 3.64444e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 4.515759507285782e-01 4.515759506282286e-01 1.00350e-10 3.43493e-10 2 3.844514380338452e-01 3.844514380169970e-01 1.68482e-11 2.05737e-09 3 -4.095555483343162e-01 -4.095555484539090e-01 1.19593e-10 8.35712e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.643295827062237e-01 -2.643295826779186e-01 2.83051e-11 4.67202e-10 2 -4.966752223822756e-01 -4.966752218535696e-01 5.28706e-10 1.03539e-09 3 4.921297673553686e-01 4.921297671674044e-01 1.87964e-10 4.70813e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -5.228961074589381e-01 -5.228961076065840e-01 1.47646e-10 1.47695e-08 * 2 1.259677156286498e+00 1.259677156340143e+00 5.36449e-11 1.70221e-09 3 -1.339918983422493e-01 -1.339918982374500e-01 1.04799e-10 4.43746e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.637955965355558e+00 1.637955965225580e+00 1.29979e-10 9.02990e-10 2 -1.246465746712272e+00 -1.246465746785234e+00 7.29619e-11 1.08322e-10 3 -6.158497319261083e-01 -6.158497320226359e-01 9.65277e-11 8.11719e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 4.786801481613628e-01 4.786801481714709e-01 1.01081e-11 4.41670e-10 2 1.632286609179857e-01 1.632286612851810e-01 3.67195e-10 1.29016e-09 3 8.798325240154168e-01 8.798325241866815e-01 1.71265e-10 1.70236e-09 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.013177273229132e+00 -1.013177273172871e+00 5.62603e-11 7.30442e-10 2 -1.413879391827142e+00 -1.413879391776216e+00 5.09264e-11 7.45295e-10 3 3.090592645111770e-01 3.090592643658616e-01 1.45315e-10 5.50339e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.026187776014286e+00 -1.026187776077243e+00 6.29565e-11 1.76853e-09 2 5.363038493187633e-01 5.363038497631930e-01 4.44430e-10 7.92044e-10 3 -1.291285126169265e+00 -1.291285125823326e+00 3.45940e-10 1.07270e-09 ----------------------------------------------------------------------------------------------------- 32 H 1 -5.447865125348615e-01 -5.447865125971837e-01 6.23221e-11 1.48164e-09 2 -8.998498607824411e-01 -8.998498603147678e-01 4.67673e-10 5.71435e-10 3 -6.233649927574069e-01 -6.233649926281273e-01 1.29280e-10 1.27039e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 6.21879e-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 = Mg | a0 = 4.523048400878906 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.499549896056819e-02 2.499549896190129e-02 1.33310e-12 2.34158e-10 2 -2.800451119580030e-01 -2.800451119270491e-01 3.09539e-11 4.02120e-10 3 -1.734032130237380e-01 -1.734032130147192e-01 9.01887e-12 1.59604e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 9.551744266339206e-01 9.551744266228681e-01 1.10525e-11 2.47175e-10 2 -1.893295054212513e-01 -1.893295046763915e-01 7.44860e-10 1.38836e-09 3 -3.632729734930261e-01 -3.632729737552871e-01 2.62261e-10 1.57261e-09 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -9.204226743872396e-01 -9.204226743205584e-01 6.66812e-11 4.41637e-10 2 -3.551355241221096e-01 -3.551355242853723e-01 1.63263e-10 1.20336e-09 3 -2.512486101337293e-01 -2.512486101162650e-01 1.74643e-11 5.71706e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -2.978313834789875e-01 -2.978313831224922e-01 3.56495e-10 3.71576e-10 2 1.622407497634200e-01 1.622407497395822e-01 2.38377e-11 2.34215e-11 3 1.054070571043678e+00 1.054070571103670e+00 5.99920e-11 5.53581e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 1.439318200822771e-02 1.439318204155914e-02 3.33314e-11 7.14912e-11 2 -3.210234418241834e-01 -3.210234418067683e-01 1.74151e-11 4.81878e-10 3 -7.130052905985795e-01 -7.130052906299014e-01 3.13218e-11 2.72235e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.446205873856510e-01 1.446205873905269e-01 4.87582e-12 2.58261e-10 2 -7.827848528642168e-01 -7.827848528569495e-01 7.26730e-12 6.59381e-10 3 -9.081935229660286e-01 -9.081935230045634e-01 3.85347e-11 6.89038e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 9.151652434562441e-02 9.151652435232710e-02 6.70269e-12 6.89569e-11 2 -9.526023899039086e-02 -9.526023897707558e-02 1.33153e-11 2.26270e-10 3 6.191420764366368e-03 6.191420730012947e-03 3.43534e-11 4.44451e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -1.785527351570120e-01 -1.785527351278581e-01 2.91539e-11 7.08209e-10 2 1.348931680201944e+00 1.348931680001695e+00 2.00248e-10 3.62122e-10 3 3.102345046256268e-01 3.102345046158085e-01 9.81831e-12 6.62342e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.782065990874617e-01 -3.782065991053352e-01 1.78735e-11 1.23197e-10 2 4.512255911526075e-01 4.512255911679509e-01 1.53434e-11 8.31432e-09 * 3 -2.128265907930783e-01 -2.128265907877608e-01 5.31750e-12 7.68307e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -8.128132533711732e-02 -8.128132538543056e-02 4.83132e-11 1.18877e-09 2 2.365857003060749e-01 2.365857002133520e-01 9.27229e-11 7.16506e-10 3 -5.633970928772134e-01 -5.633970929147124e-01 3.74990e-11 3.25926e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 6.903021249105289e-01 6.903021246463710e-01 2.64158e-10 1.55654e-09 2 -7.715820275995029e-01 -7.715820282643243e-01 6.64821e-10 2.36258e-09 * 3 5.977742959432436e-01 5.977742956103950e-01 3.32849e-10 1.64654e-09 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -2.919914061708934e-01 -2.919914061244474e-01 4.64460e-11 1.53579e-09 2 1.416007283974832e-01 1.416007284256136e-01 2.81303e-11 5.78543e-10 3 3.589862300131890e-01 3.589862300655284e-01 5.23395e-11 4.82913e-09 * ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.471453328336749e-01 -2.471453324917510e-01 3.41924e-10 1.02931e-10 2 -7.481601776963416e-01 -7.481601782857310e-01 5.89389e-10 2.07846e-09 * 3 -1.508503215796894e-01 -1.508503215644353e-01 1.52541e-11 2.98214e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.966088454155319e-01 1.966088454106587e-01 4.87321e-12 6.86760e-11 2 7.509213582445798e-01 7.509213582309419e-01 1.36380e-11 2.37804e-08 * 3 -5.255610064571988e-01 -5.255610064490424e-01 8.15648e-12 1.43148e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -6.307056531308869e-02 -6.307056551401986e-02 2.00931e-10 3.48418e-10 2 1.128927229731366e-01 1.128927228176987e-01 1.55438e-10 1.10859e-09 3 1.505912300730622e+00 1.505912300898205e+00 1.67583e-10 1.31924e-09 ----------------------------------------------------------------------------------------------------- 16 Mg 1 2.794147093531993e-01 2.794147093363205e-01 1.68788e-11 3.03154e-10 2 3.571767248573282e-01 3.571767248480524e-01 9.27575e-12 1.18542e-10 3 9.348658796078284e-01 9.348658796099999e-01 2.17149e-12 7.41592e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -3.571070122196667e-01 -3.571070123993146e-01 1.79648e-10 3.24710e-10 2 -1.350500409994226e+00 -1.350500410379946e+00 3.85720e-10 6.03705e-10 3 -8.789473245768441e-01 -8.789473245848771e-01 8.03302e-12 2.94745e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.119793241808710e+00 1.119793241353286e+00 4.55424e-10 3.34249e-09 * 2 9.204928507912020e-01 9.204928506728655e-01 1.18337e-10 7.85338e-10 3 -4.309446345499593e-01 -4.309446345051605e-01 4.47988e-11 8.00151e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 3.308464678749824e-02 3.308464679811523e-02 1.06170e-11 2.46808e-10 2 2.379832055538625e-01 2.379832056136791e-01 5.98166e-11 3.46959e-10 3 -1.955665127303725e-01 -1.955665127254886e-01 4.88395e-12 4.27893e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.346104773794596e-01 -3.346104773941566e-01 1.46970e-11 2.66500e-09 * 2 7.603931511047163e-01 7.603931511258132e-01 2.10969e-11 3.74172e-10 3 1.029255834874532e+00 1.029255834902786e+00 2.82536e-11 1.93191e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 5.076741614212369e-01 5.076741614816801e-01 6.04432e-11 3.81604e-11 2 -4.848163224067802e-01 -4.848163223744622e-01 3.23180e-11 4.34379e-10 3 8.938236919283176e-01 8.938236918559864e-01 7.23311e-11 2.58481e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -3.291209249840812e-02 -3.291209246139111e-02 3.70170e-11 5.35900e-10 2 3.498144322683480e-01 3.498144322831229e-01 1.47749e-11 1.33809e-10 3 1.661071849081515e-01 1.661071848988852e-01 9.26631e-12 6.11401e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -1.929811286672762e-01 -1.929811286973462e-01 3.00699e-11 6.29968e-11 2 1.796773927159571e-01 1.796773927120993e-01 3.85775e-12 8.86249e-11 3 -1.712195693985494e-01 -1.712195693795377e-01 1.90117e-11 3.55679e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -2.010190951216836e-01 -2.010190950981283e-01 2.35552e-11 1.90360e-10 2 -3.325255635521239e-01 -3.325255635470623e-01 5.06162e-12 1.40727e-10 3 -1.847064797276601e-01 -1.847064796736437e-01 5.40164e-11 2.28260e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -3.602933132540993e-01 -3.602933131696025e-01 8.44968e-11 5.45438e-11 2 -1.243960796313253e-02 -1.243960792969076e-02 3.34418e-11 1.87988e-10 3 -4.211974038456147e-01 -4.211974038845488e-01 3.89341e-11 8.85936e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 3.950770949434545e-01 3.950770949731551e-01 2.97006e-11 2.64920e-10 2 -3.677918716029269e-01 -3.677918716340828e-01 3.11559e-11 1.38816e-10 3 -5.607112399367393e-01 -5.607112399448813e-01 8.14193e-12 4.35921e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 6.239151346050213e-01 6.239151345952783e-01 9.74310e-12 1.03351e-10 2 2.590066888564475e-02 2.590066889382964e-02 8.18489e-12 4.77934e-10 3 3.393518507668121e-03 3.393518508415571e-03 7.47450e-13 2.47722e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -3.153546716351053e-01 -3.153546716010487e-01 3.40566e-11 2.31354e-10 2 2.032462530569337e-01 2.032462530625816e-01 5.64798e-12 1.49074e-10 3 2.698115345148335e-01 2.698115345268006e-01 1.19671e-11 2.26513e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.075187249868014e+00 -1.075187249937418e+00 6.94034e-11 1.85448e-09 2 -3.431438425913247e-01 -3.431438427704390e-01 1.79114e-10 2.96456e-10 3 -2.512722078077199e-03 -2.512722237463006e-03 1.59386e-10 2.55370e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 5.617389628322155e-01 5.617389627842204e-01 4.79951e-11 6.89816e-11 2 3.403629432108479e-01 3.403629432034750e-01 7.37282e-12 1.16604e-10 3 -8.084529217805403e-01 -8.084529217817228e-01 1.18250e-12 2.78934e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 3.256521851110704e-01 3.256521850720307e-01 3.90397e-11 2.77288e-10 2 -2.421001348830920e-01 -2.421001349027511e-01 1.96591e-11 5.78360e-10 3 9.060288873794053e-02 9.060288872520213e-02 1.27384e-11 1.18992e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -6.359942641132706e-01 -6.359942641093858e-01 3.88489e-12 3.18163e-10 2 9.719247998551966e-02 9.719247998557966e-02 5.99937e-14 5.50959e-10 3 2.949875743466407e-01 2.949875743482769e-01 1.63619e-12 3.26642e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 6.34315e-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 = H Mg | a0 = 4.369476348272293 | (Configuration in file "config-HMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -4.325107843370868e-01 -4.325107844041689e-01 6.70821e-11 1.87969e-09 2 -3.508581427939614e-01 -3.508581428204993e-01 2.65378e-11 2.31859e-10 3 -2.143572314654366e-01 -2.143572314598953e-01 5.54132e-12 1.72125e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 7.937568239895441e-01 7.937568239305602e-01 5.89838e-11 6.75429e-10 2 8.019182974460850e-01 8.019182974180495e-01 2.80355e-11 1.88815e-10 3 5.121577087289201e-01 5.121577087302245e-01 1.30440e-12 3.17743e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 1.438506177259292e-01 1.438506177570085e-01 3.10793e-11 4.64972e-10 2 -2.221569376997818e-02 -2.221569379854262e-02 2.85644e-11 1.16848e-10 3 4.908341615268307e-01 4.908341615663320e-01 3.95012e-11 4.21479e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 2.748030498785441e-01 2.748030498956333e-01 1.70891e-11 1.17491e-08 * 2 2.129166646236590e-01 2.129166646086647e-01 1.49943e-11 9.35829e-10 3 2.376843952116932e-01 2.376843952706944e-01 5.90012e-11 5.69603e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -4.733117353240466e-01 -4.733117365585590e-01 1.23451e-09 2.38622e-09 2 -5.774974586478524e-01 -5.774974585946050e-01 5.32474e-11 3.58453e-10 3 -3.470569133690350e-02 -3.470569151146905e-02 1.74566e-10 2.30328e-09 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -1.225560513535350e-01 -1.225560511989619e-01 1.54573e-10 3.71627e-10 2 3.361033610315758e-01 3.361033610625565e-01 3.09807e-11 5.78414e-10 3 -6.476424729829762e-02 -6.476424744503564e-02 1.46738e-10 4.62303e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 1.999259280393955e-01 1.999259292447449e-01 1.20535e-09 2.82051e-09 2 -1.527324692258113e-01 -1.527324692735728e-01 4.77615e-11 9.49623e-10 3 3.804151809539530e-01 3.804151809577982e-01 3.84520e-12 3.80210e-09 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -5.425804852374719e-01 -5.425804847321875e-01 5.05284e-10 1.63384e-09 2 1.444519774241686e+00 1.444519773870307e+00 3.71379e-10 2.27013e-09 3 4.900934076879662e-01 4.900934071381919e-01 5.49774e-10 4.00674e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 5.168001444622641e-01 5.168001441587369e-01 3.03527e-10 3.01217e-10 2 -4.750975854324817e-01 -4.750975854049717e-01 2.75099e-11 6.11756e-10 3 7.531290248157336e-01 7.531290242701494e-01 5.45584e-10 1.38492e-09 ----------------------------------------------------------------------------------------------------- 10 H 1 7.726457371882815e-02 7.726457379377551e-02 7.49474e-11 1.06875e-09 2 -3.699347997281447e-01 -3.699347993788792e-01 3.49266e-10 2.55745e-09 3 -1.522579489063176e-01 -1.522579487841606e-01 1.22157e-10 6.61643e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 2.283792267679663e-01 2.283792268593266e-01 9.13603e-11 6.17158e-10 2 6.430206455756751e-02 6.430206456082387e-02 3.25635e-12 6.97511e-10 3 -3.905277072252674e-01 -3.905277072163328e-01 8.93463e-12 4.05889e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 6.904039123334244e-01 6.904039122415201e-01 9.19043e-11 4.31888e-10 2 7.605431831784937e-02 7.605431835517511e-02 3.73257e-11 4.05721e-10 3 -1.266182508536015e-01 -1.266182508394433e-01 1.41582e-11 2.90869e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -5.610739992293768e-01 -5.610739992551723e-01 2.57955e-11 1.96920e-09 2 -2.691998184636590e-01 -2.691998184383361e-01 2.53229e-11 6.20863e-10 3 -2.671838835604481e-01 -2.671838835417214e-01 1.87267e-11 1.52253e-09 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.592171977078523e-01 -1.592171976842250e-01 2.36273e-11 2.11022e-10 2 2.862895466071141e-01 2.862895466470428e-01 3.99287e-11 2.09949e-10 3 -2.795603645270760e-01 -2.795603645236026e-01 3.47339e-12 5.44423e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -1.644726194325695e-01 -1.644726194350401e-01 2.47061e-12 8.30965e-10 2 -6.693946571236038e-01 -6.693946571083506e-01 1.52532e-11 1.96789e-09 3 2.107677159775637e-01 2.107677158515037e-01 1.26060e-10 1.87799e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -3.021089314246343e-02 -3.021089311761942e-02 2.48440e-11 3.84870e-10 2 4.020941864612920e-01 4.020941863617603e-01 9.95317e-11 1.24550e-09 3 5.500296494616994e-01 5.500296495488325e-01 8.71331e-11 4.25067e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -3.722841882569546e-01 -3.722841883843327e-01 1.27378e-10 3.75826e-10 2 -1.491280360825268e-01 -1.491280361922636e-01 1.09737e-10 7.73159e-10 3 -1.020249696600774e+00 -1.020249696672073e+00 7.12992e-11 6.26563e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -2.582192406058651e-01 -2.582192400084111e-01 5.97454e-10 5.84187e-10 2 8.683203580086152e-01 8.683203586679678e-01 6.59353e-10 1.92464e-09 3 -1.106902788047936e+00 -1.106902788277428e+00 2.29492e-10 3.30659e-09 ----------------------------------------------------------------------------------------------------- 19 Mg 1 4.317021993270163e-01 4.317021993101806e-01 1.68356e-11 1.28296e-10 2 -4.883414793006949e-01 -4.883414787457134e-01 5.54982e-10 3.97214e-09 3 6.540781264877300e-01 6.540781265166149e-01 2.88849e-11 1.05523e-09 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.490523364784460e-01 -3.490523366746607e-01 1.96215e-10 2.37226e-09 2 2.657984630203150e-01 2.657984631754811e-01 1.55166e-10 2.05530e-10 3 2.397082423222320e-01 2.397082424210050e-01 9.87729e-11 3.02294e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 2.572051490871818e-01 2.572051489345989e-01 1.52583e-10 1.06265e-09 2 3.624810550695216e-02 3.624810557955535e-02 7.26032e-11 2.22541e-10 3 -5.335030289843121e-01 -5.335030288551137e-01 1.29198e-10 1.36193e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 3.555084858545711e-02 3.555084856663663e-02 1.88205e-11 8.99396e-10 2 -2.843650723336050e-01 -2.843650723179193e-01 1.56857e-11 2.55494e-09 3 -2.501804060757550e-01 -2.501804062282107e-01 1.52456e-10 4.88784e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.151385890175975e-01 2.151385890623902e-01 4.47927e-11 1.41191e-09 2 -1.108688077782037e-01 -1.108688077826015e-01 4.39775e-12 8.73646e-10 3 1.652711210211318e-01 1.652711213179478e-01 2.96816e-10 3.98376e-09 ----------------------------------------------------------------------------------------------------- 24 H 1 -3.003217113090206e-01 -3.003217112801786e-01 2.88419e-11 2.33085e-10 2 1.935755657208333e-02 1.935755657649561e-02 4.41228e-12 1.73259e-10 3 4.128539221183985e-03 4.128538645930797e-03 5.75253e-10 1.20123e-09 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -4.486241919310875e-01 -4.486241919455715e-01 1.44840e-11 4.61783e-10 2 -9.147036465668493e-01 -9.147036466319852e-01 6.51359e-11 3.99924e-10 3 -2.918194704315730e-01 -2.918194704321047e-01 5.31630e-13 1.98935e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 1.157900244964289e-01 1.157900244714955e-01 2.49334e-11 4.73852e-10 2 -5.705866730341106e-02 -5.705866728248671e-02 2.09244e-11 6.56484e-10 3 -4.811845241036832e-01 -4.811845240924453e-01 1.12378e-11 1.54831e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 7.297709199716138e-01 7.297709199378414e-01 3.37724e-11 2.93354e-09 2 1.486952165287380e-01 1.486952192033521e-01 2.67461e-09 3.74298e-09 3 4.194659845859128e-01 4.194659845449391e-01 4.09737e-11 8.57505e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -1.342827343332980e-01 -1.342827342940188e-01 3.92793e-11 8.05243e-10 2 2.429696374777622e-01 2.429696376167895e-01 1.39027e-10 8.67644e-10 3 2.027354616728118e-01 2.027354616993293e-01 2.65175e-11 5.01602e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -3.505456610123920e-01 -3.505456606784556e-01 3.33936e-10 2.69957e-09 2 -4.145551579722555e-01 -4.145551580728646e-01 1.00609e-10 9.50699e-10 3 -4.693410164016316e-01 -4.693410164288649e-01 2.72333e-11 1.50371e-09 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -9.536366709407962e-02 -9.536366710042392e-02 6.34430e-12 5.03903e-10 2 -1.812031045063852e-01 -1.812031043024618e-01 2.03923e-10 1.83160e-09 3 -1.609849454242246e-01 -1.609849454057761e-01 1.84485e-11 2.75065e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 8.441527860276063e-02 8.441527868879163e-02 8.60310e-11 7.89628e-10 2 1.873198337401878e-01 1.873198336280031e-01 1.12185e-10 7.23061e-10 3 1.356885054686409e-01 1.356885054301876e-01 3.84533e-11 6.24479e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.297892184062566e-04 -1.297893654680288e-04 1.47062e-10 3.13042e-10 2 9.424721288794113e-02 9.424721300695554e-02 1.19014e-10 9.62515e-09 * 3 3.979539760992347e-01 3.979539762692536e-01 1.70019e-10 4.95725e-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 = 1: |F_model - F_numer| error = ----------------------- = 1.13308e-06 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.13308e-06 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 1.13308e-06 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.