!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_000 Supported species : B H N O 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 = B | a0 = 3.849790573120117 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 2.905397547896124e+00 2.905397522281522e+00 2.56146e-08 2.26499e-07 2 3.175831810716102e+00 3.175831768965292e+00 4.17508e-08 2.55261e-06 3 3.572351568727638e+00 3.572351416562362e+00 1.52165e-07 3.60716e-07 ----------------------------------------------------------------------------------------------------- 2 B 1 -3.744719490029089e-01 -3.744690198330207e-01 2.92917e-06 3.15047e-05 2 -1.619319464530764e+00 -1.619322255097579e+00 2.79057e-06 1.16752e-05 3 2.448778808568314e+00 2.448777160326532e+00 1.64824e-06 6.64780e-05 ----------------------------------------------------------------------------------------------------- 3 B 1 -1.680256603259262e+00 -1.680256944678987e+00 3.41420e-07 1.61871e-06 2 2.519620169862680e+00 2.519620464033622e+00 2.94171e-07 9.69045e-06 3 -7.663521303801786e-01 -7.663513574728249e-01 7.72907e-07 1.98959e-05 ----------------------------------------------------------------------------------------------------- 4 B 1 2.305328214957277e+00 2.305327326042915e+00 8.88914e-07 2.57679e-06 2 -1.627749373274016e+00 -1.627749530999272e+00 1.57725e-07 1.21334e-06 3 -2.171392888290367e+00 -2.171392957919299e+00 6.96289e-08 1.28337e-06 ----------------------------------------------------------------------------------------------------- 5 B 1 -3.114834155253814e-01 -3.114825313974900e-01 8.84128e-07 3.56968e-06 2 3.806809601381899e+00 3.806805911764445e+00 3.68962e-06 7.18850e-02 * 3 1.575838000841091e+00 1.575836559859261e+00 1.44098e-06 2.93571e-05 ----------------------------------------------------------------------------------------------------- 6 B 1 -2.191753609538452e+00 -2.191931105789846e+00 1.77496e-04 3.13452e-04 * 2 -1.685067011489720e+00 -1.684980748808081e+00 8.62627e-05 2.02569e-04 * 3 2.060234723535704e+00 2.060361775150587e+00 1.27052e-04 2.85027e-04 * ----------------------------------------------------------------------------------------------------- 7 B 1 -8.172230981236298e-01 -8.172230831256413e-01 1.49980e-08 3.75039e-07 2 1.029982520414813e+00 1.029982428577328e+00 9.18375e-08 3.77944e-07 3 -1.450635266925637e+00 -1.450635369314701e+00 1.02389e-07 2.76145e-07 ----------------------------------------------------------------------------------------------------- 8 B 1 -7.161130585268201e-01 -7.160824774405736e-01 3.05811e-05 3.51365e-05 2 -2.472205644386302e+00 -2.472218407210504e+00 1.27628e-05 5.86626e-06 3 -1.120030684992463e+00 -1.120015151539576e+00 1.55335e-05 2.67453e-05 ----------------------------------------------------------------------------------------------------- 9 B 1 1.689460485161244e+00 1.689466380293637e+00 5.89513e-06 2.53954e-05 2 -9.304168960802103e-02 -9.305014449857614e-02 8.45489e-06 1.79682e-05 3 3.565921926411493e+00 3.565923990647720e+00 2.06424e-06 7.81358e-05 ----------------------------------------------------------------------------------------------------- 10 B 1 -2.348970639492021e+00 -2.348970750283838e+00 1.10792e-07 2.10902e-07 2 2.327264764915329e-01 2.327278371631357e-01 1.36067e-06 5.19974e-05 3 1.218297856328110e+00 1.218297274636829e+00 5.81691e-07 1.74448e-05 ----------------------------------------------------------------------------------------------------- 11 B 1 -5.278997957604723e+00 -5.278999714476207e+00 1.75687e-06 8.58590e-02 * 2 -1.700294507770413e+00 -1.700286991517271e+00 7.51625e-06 1.24827e-04 3 -4.394011001571158e-01 -4.394071914953037e-01 6.09134e-06 2.83396e-05 ----------------------------------------------------------------------------------------------------- 12 B 1 1.979118789452234e+00 1.979118286360433e+00 5.03092e-07 7.41050e-06 2 -2.709245999565697e+00 -2.709252264503789e+00 6.26494e-06 3.53671e-05 3 -8.908424606772714e-01 -8.908404245130243e-01 2.03616e-06 1.25409e-05 ----------------------------------------------------------------------------------------------------- 13 B 1 1.325834196826452e+00 1.325832703966563e+00 1.49286e-06 4.11469e-04 * 2 -1.683833378535159e+00 -1.683835076366988e+00 1.69783e-06 7.80035e-04 * 3 -2.029210312327922e+00 -2.029222086091323e+00 1.17738e-05 3.10184e-05 ----------------------------------------------------------------------------------------------------- 14 B 1 -2.523749134847792e-01 -2.523748118328638e-01 1.01652e-07 6.07544e-07 2 -6.226834241521610e-01 -6.226833656415013e-01 5.85107e-08 5.50975e-07 3 7.394210354473550e-01 7.394210298048656e-01 5.64249e-09 5.97582e-08 ----------------------------------------------------------------------------------------------------- 15 B 1 2.813491030917661e+00 2.813500405125762e+00 9.37421e-06 2.42466e-04 * 2 8.039811313461296e-01 8.039813426594400e-01 2.11313e-07 6.94523e-06 3 -1.065834286153668e-02 -1.068004908954976e-02 2.17062e-05 2.28552e-04 * ----------------------------------------------------------------------------------------------------- 16 B 1 -1.017627837501414e+00 -1.017627795421930e+00 4.20795e-08 1.70338e-03 * 2 3.875948741577277e+00 3.875949141823120e+00 4.00246e-07 6.79472e-06 3 -4.305634531738093e-01 -4.305639700397692e-01 5.16866e-07 2.69681e-06 ----------------------------------------------------------------------------------------------------- 17 B 1 3.333850491614691e+00 3.333850526124664e+00 3.45100e-08 1.59709e-06 2 2.709304026278738e+00 2.709304407133899e+00 3.80855e-07 9.69172e-04 * 3 1.211002604193693e+00 1.211002185610633e+00 4.18583e-07 2.36665e-06 ----------------------------------------------------------------------------------------------------- 18 B 1 -4.164113758680750e-01 -4.164066594223521e-01 4.71645e-06 2.85018e-05 2 -9.320997935549804e-01 -9.321017844838489e-01 1.99093e-06 1.33303e-03 * 3 2.492429881565704e-02 2.492504244117265e-02 7.43626e-07 2.31461e-06 ----------------------------------------------------------------------------------------------------- 19 B 1 -1.056158540231257e+00 -1.056158673093592e+00 1.32862e-07 1.83887e-07 2 3.456833005808023e+00 3.456833405352679e+00 3.99545e-07 5.92160e-04 * 3 -1.649261678957908e+00 -1.649261587312490e+00 9.16454e-08 3.53844e-06 ----------------------------------------------------------------------------------------------------- 20 B 1 2.995393213709655e+00 2.995394077988895e+00 8.64279e-07 9.15113e-07 2 -1.958272171221279e+00 -1.958272442293645e+00 2.71072e-07 2.69056e-07 3 -2.807004087338785e+00 -2.807002553798210e+00 1.53354e-06 1.43204e-06 ----------------------------------------------------------------------------------------------------- 21 B 1 1.531333534949953e-01 1.531332911898407e-01 6.23052e-08 8.64541e-06 2 5.695426470406638e-01 5.695438210015118e-01 1.17396e-06 2.71543e-06 3 2.336031238215996e+00 2.336031154126804e+00 8.40892e-08 1.36496e-06 ----------------------------------------------------------------------------------------------------- 22 B 1 2.746725490829553e-01 2.746750766193918e-01 2.52754e-06 3.55219e-06 2 -1.588163124578988e+00 -1.588162733057236e+00 3.91522e-07 2.05844e-06 3 2.596914978579836e+00 2.596914680226428e+00 2.98353e-07 5.28379e-06 ----------------------------------------------------------------------------------------------------- 23 B 1 -2.760157483544701e+00 -2.760157684985459e+00 2.01441e-07 4.15791e-07 2 2.488949905302385e+00 2.488949900975983e+00 4.32640e-09 3.84519e-07 3 -3.742097168019381e+00 -3.742097408228394e+00 2.40209e-07 1.66599e-07 ----------------------------------------------------------------------------------------------------- 24 B 1 -1.095753038820699e+00 -1.095755165545604e+00 2.12672e-06 3.68163e-05 2 -8.789184585849755e-01 -8.789134813821808e-01 4.97720e-06 2.52904e-05 3 -2.590265043811951e+00 -2.590264437740524e+00 6.06071e-07 4.02851e-07 ----------------------------------------------------------------------------------------------------- 25 B 1 1.007984974228738e+00 1.007985216746440e+00 2.42518e-07 1.51325e-05 2 1.124116373649090e+00 1.124115604330127e+00 7.69319e-07 3.26943e-06 3 -6.167192546759007e-01 -6.167195260018317e-01 2.71326e-07 2.97477e-06 ----------------------------------------------------------------------------------------------------- 26 B 1 1.393871600042220e-01 1.393868177069647e-01 3.42297e-07 7.61136e-06 2 -5.747068457988939e-02 -5.746584443084836e-02 4.84015e-06 1.49502e-05 3 4.938847042731187e-02 4.938990915455996e-02 1.43873e-06 1.73597e-04 * ----------------------------------------------------------------------------------------------------- 27 B 1 -1.039421734393115e+00 -1.039421797805843e+00 6.34127e-08 1.88176e-04 * 2 -1.184522393699807e+00 -1.184526784066494e+00 4.39037e-06 7.48629e-05 3 -4.899570706237300e-02 -4.900870879744931e-02 1.30017e-05 9.62221e-01 * ----------------------------------------------------------------------------------------------------- 28 B 1 1.725188269633524e+00 1.725188653477954e+00 3.83844e-07 3.36291e-06 2 -2.014270569598769e+00 -2.014270756829662e+00 1.87231e-07 1.04290e-07 3 -1.514635393325722e+00 -1.514635490215373e+00 9.68897e-08 4.93374e-07 ----------------------------------------------------------------------------------------------------- 29 B 1 1.440962301330794e+00 1.440966380279370e+00 4.07895e-06 1.32880e-05 2 -1.085909697852809e+00 -1.085919950946084e+00 1.02531e-05 2.65258e-04 * 3 2.058780645605744e+00 2.058774008993046e+00 6.63661e-06 4.55585e-05 ----------------------------------------------------------------------------------------------------- 30 B 1 -9.603413954033281e-01 -9.603455894407082e-01 4.19404e-06 2.68607e-05 2 -2.428432610383502e+00 -2.428440838130350e+00 8.22775e-06 1.90631e-05 3 -1.788037195246182e-02 -1.788045554489885e-02 8.35924e-08 9.45703e-06 ----------------------------------------------------------------------------------------------------- 31 B 1 -1.563131772192478e+00 -1.563131644868958e+00 1.27324e-07 4.55484e-06 2 6.423209074707562e-01 6.423211396282147e-01 2.32157e-07 2.95030e-05 3 -1.744753682120529e+00 -1.744753588254197e+00 9.38663e-08 3.07045e-06 ----------------------------------------------------------------------------------------------------- 32 B 1 -2.085541557975227e-01 -2.085537768535744e-01 3.78944e-07 1.18921e-05 2 -9.446731997283615e-02 -9.447897636210374e-02 1.16564e-05 1.55240e-05 3 5.828128713533649e-01 5.828098426714652e-01 3.02868e-06 5.99678e-06 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 1.23375e-04 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 = H | a0 = 2.6171274185180664 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.402501405978004e+00 1.402501466840769e+00 6.08628e-08 9.48546e-07 2 2.108232527611700e-01 2.108232694961565e-01 1.67350e-08 5.40413e-07 3 1.621570042871505e+00 1.621570175904612e+00 1.33033e-07 7.14469e-08 ----------------------------------------------------------------------------------------------------- 2 H 1 1.763246881073126e+00 1.763246576333706e+00 3.04739e-07 7.54190e-06 2 -1.174484199968481e+00 -1.174484267974806e+00 6.80063e-08 5.89531e-07 3 7.643290560306383e-01 7.643294002850243e-01 3.44254e-07 3.00250e-05 * ----------------------------------------------------------------------------------------------------- 3 H 1 -1.172206387985117e+00 -1.172206403050083e+00 1.50650e-08 9.43918e-07 2 -7.909113245948420e-01 -7.909113617378916e-01 3.71430e-08 3.74178e-06 3 -9.466721826056514e-01 -9.466719212818120e-01 2.61324e-07 1.77139e-06 ----------------------------------------------------------------------------------------------------- 4 H 1 2.606035801473030e+00 2.606035543399415e+00 2.58074e-07 1.97771e-05 * 2 1.995348310504358e+00 1.995348226385490e+00 8.41189e-08 5.58117e-07 3 -1.036451380398206e+00 -1.036451626889184e+00 2.46491e-07 7.85181e-06 ----------------------------------------------------------------------------------------------------- 5 H 1 2.701480304311372e+00 2.701480285971803e+00 1.83396e-08 5.85307e-07 2 1.129289070702924e+00 1.129289350443713e+00 2.79741e-07 1.79810e-06 3 6.836222086491294e-01 6.836222202519934e-01 1.16029e-08 2.66519e-06 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.778759080885754e+00 -1.778759193281611e+00 1.12396e-07 1.62955e-06 2 -1.679060765301752e+00 -1.679060780305623e+00 1.50039e-08 4.60685e-07 3 6.597603034352707e-01 6.597598824278665e-01 4.21007e-07 4.53599e-06 ----------------------------------------------------------------------------------------------------- 7 H 1 -6.299971597301103e-01 -6.299972685321757e-01 1.08802e-07 6.76295e-07 2 4.883240547650900e-01 4.883242630741722e-01 2.08309e-07 3.49509e-07 3 -1.052822012009880e+00 -1.052822021359426e+00 9.34955e-09 1.05386e-06 ----------------------------------------------------------------------------------------------------- 8 H 1 -7.917458893532409e-01 -7.917462645401840e-01 3.75187e-07 2.68614e-06 2 -1.305529902927620e+00 -1.305530136634272e+00 2.33707e-07 3.51114e-06 3 -2.454232124219248e+00 -2.454231155105996e+00 9.69113e-07 6.89051e-06 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.300977357565327e-01 -1.300976618682941e-01 7.38882e-08 1.50632e-06 2 9.826167861201610e-01 9.826168107087101e-01 2.45885e-08 9.99263e-07 3 -8.396125685029546e-01 -8.396125963043525e-01 2.78014e-08 2.91214e-06 ----------------------------------------------------------------------------------------------------- 10 H 1 2.008178636184502e+00 2.008178529941435e+00 1.06243e-07 4.29867e-06 2 -2.545637234735614e+00 -2.545637383934160e+00 1.49199e-07 8.50109e-07 3 -7.689914895119869e-01 -7.689915236404805e-01 3.41285e-08 8.04818e-07 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.322538480844700e+00 -3.322538932418433e+00 4.51574e-07 1.31661e-06 2 -6.112938203691428e-01 -6.112944762978343e-01 6.55929e-07 8.07954e-06 3 1.050951081101148e+00 1.050951468474928e+00 3.87374e-07 8.65390e-06 ----------------------------------------------------------------------------------------------------- 12 H 1 -3.465832492408151e-01 -3.465832800340255e-01 3.07932e-08 1.03131e-06 2 -2.075519219256023e+00 -2.075519135185472e+00 8.40706e-08 1.26582e-06 3 2.826227997091822e+00 2.826227918813957e+00 7.82779e-08 5.73280e-07 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.726706323708322e+00 -1.726706522196969e+00 1.98489e-07 1.98150e-05 * 2 3.018286983300802e+00 3.018287136155757e+00 1.52855e-07 2.02593e-05 * 3 -3.153214181718851e-01 -3.153226717079201e-01 1.25354e-06 3.61941e-06 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.663013140935758e+00 -1.663013111512586e+00 2.94232e-08 1.10618e-06 2 1.248191657635374e-01 1.248191374562056e-01 2.83073e-08 3.09619e-07 3 2.055732953820891e+00 2.055732938510294e+00 1.53106e-08 7.59103e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 -2.311528620508637e-02 -2.311502486374195e-02 2.61341e-07 3.80539e-07 2 -6.234715081260637e-01 -6.234714521803996e-01 5.59457e-08 2.67023e-07 3 6.686610360819862e-01 6.686610746753032e-01 3.85933e-08 5.52078e-07 ----------------------------------------------------------------------------------------------------- 16 H 1 1.699769620521239e+00 1.699769553447796e+00 6.70734e-08 1.41605e-07 2 -4.353589450414305e-01 -4.353584973919952e-01 4.47649e-07 1.59701e-06 3 -2.103137452123165e+00 -2.103137406179176e+00 4.59440e-08 1.59882e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 1.589223304497590e+00 1.589222904565753e+00 3.99932e-07 1.20854e-06 2 1.165795464093504e+00 1.165795227873025e+00 2.36220e-07 1.53592e-06 3 3.516910530546665e+00 3.516910520706722e+00 9.83994e-09 1.12049e-06 ----------------------------------------------------------------------------------------------------- 18 H 1 2.392315374275154e+00 2.392315122815556e+00 2.51460e-07 4.58047e-06 2 2.102386027947365e+00 2.102386206024664e+00 1.78077e-07 7.42683e-06 3 1.163830263584714e+00 1.163829869618155e+00 3.93967e-07 4.67894e-06 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.088401325215884e+00 -2.088401352339470e+00 2.71236e-08 5.71810e-07 2 1.686379155146005e+00 1.686379116585420e+00 3.85606e-08 2.83692e-07 3 -1.508012394121662e+00 -1.508012406443088e+00 1.23214e-08 8.77335e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 1.410255979969484e-01 1.410254947215536e-01 1.03275e-07 3.57184e-06 2 -3.319769942580411e+00 -3.319770015631250e+00 7.30508e-08 7.18180e-07 3 -1.755937532337881e+00 -1.755937593187657e+00 6.08498e-08 9.17051e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 -6.073566384657487e-02 -6.073571686508339e-02 5.30185e-08 2.57757e-06 2 3.599936956245821e-01 3.599936157750626e-01 7.98495e-08 5.33595e-07 3 4.019784823365053e-01 4.019784931297499e-01 1.07932e-08 2.75577e-06 ----------------------------------------------------------------------------------------------------- 22 H 1 -9.266163637900014e-02 -9.266172115120212e-02 8.47722e-08 1.64297e-06 2 1.420928104796672e+00 1.420928155873606e+00 5.10769e-08 3.66615e-06 3 3.597754787742028e-01 3.597753689328569e-01 1.09841e-07 1.24426e-07 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.858730057383468e-01 -1.858726562338222e-01 3.49505e-07 1.51932e-06 2 6.372620287038186e-02 6.372614447278056e-02 5.83976e-08 2.47673e-06 3 -1.975173649159977e-01 -1.975175482151306e-01 1.83299e-07 3.11336e-07 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.174159759524656e+00 -1.174159748569169e+00 1.09555e-08 2.68399e-06 2 1.454006336974238e+00 1.454006371274360e+00 3.43001e-08 4.67721e-07 3 -4.010576062884408e-01 -4.010575883555325e-01 1.79329e-08 1.26028e-06 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.190934791715101e-01 -3.190934828829204e-01 3.71141e-09 1.50245e-06 2 4.199715684315388e+00 4.199715515872455e+00 1.68443e-07 4.61701e-07 3 -1.895481879798931e+00 -1.895481700170085e+00 1.79629e-07 7.64104e-07 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.363616845467964e+00 -2.363616797427563e+00 4.80404e-08 1.28637e-07 2 -2.865292629379922e-01 -2.865293569294285e-01 9.39914e-08 3.77276e-06 3 3.208819911997809e-01 3.208819040209899e-01 8.71788e-08 9.46595e-06 ----------------------------------------------------------------------------------------------------- 27 H 1 1.439334248104329e+00 1.439334217220769e+00 3.08836e-08 8.11362e-08 2 -1.998341705552771e+00 -1.998341755042417e+00 4.94896e-08 1.36227e-07 3 3.835505132312549e-01 3.835503304120769e-01 1.82819e-07 3.67853e-07 ----------------------------------------------------------------------------------------------------- 28 H 1 1.071232986939086e+00 1.071232878024285e+00 1.08915e-07 3.10146e-06 2 1.863085991116838e-01 1.863086711893599e-01 7.20777e-08 1.39923e-07 3 -4.688324698632099e-01 -4.688324435681078e-01 2.62951e-08 6.27590e-07 ----------------------------------------------------------------------------------------------------- 29 H 1 -8.571058563076864e-01 -8.571060246334422e-01 1.68326e-07 2.73023e-06 2 -2.858897114066433e+00 -2.858896458867306e+00 6.55199e-07 3.18455e-06 3 2.061148069954968e-01 2.061146634371413e-01 1.43558e-07 2.76971e-06 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.539653395848921e+00 -2.539653203188335e+00 1.92661e-07 1.39982e-07 2 -8.216998551906760e-01 -8.216997848819583e-01 7.03087e-08 5.42268e-07 3 2.168362930350754e+00 2.168363053697739e+00 1.23347e-07 1.29316e-06 ----------------------------------------------------------------------------------------------------- 31 H 1 -7.635282789845164e-01 -7.635283493783576e-01 7.03938e-08 5.78917e-07 2 -2.272721853131233e-01 -2.272721794189924e-01 5.89413e-09 2.27514e-07 3 -1.351348950863480e+00 -1.351348907488839e+00 4.33746e-08 3.91368e-07 ----------------------------------------------------------------------------------------------------- 32 H 1 3.215247819776119e+00 3.215247797423338e+00 2.23528e-08 9.12680e-07 2 1.650300911645154e-01 1.650300951323029e-01 3.96779e-09 2.18790e-07 3 -1.756830850369181e+00 -1.756830819661980e+00 3.07072e-08 6.11688e-07 ----------------------------------------------------------------------------------------------------- * 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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 1.13061e-05 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 = 3.053530693054199 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -3.980075948611310e+00 -3.980075992874465e+00 4.42632e-08 3.84920e-06 2 -5.407747849309967e+00 -5.407749227990331e+00 1.37868e-06 5.26832e-06 3 -3.517482586803149e+00 -3.517482230590337e+00 3.56213e-07 6.62419e-06 ----------------------------------------------------------------------------------------------------- 2 N 1 6.929424862115332e+00 6.929429230492100e+00 4.36838e-06 3.98424e-05 2 4.599013432209498e+00 4.599021510476192e+00 8.07827e-06 2.67789e-05 3 6.996901440445778e+00 6.996904035683122e+00 2.59524e-06 4.92606e-05 ----------------------------------------------------------------------------------------------------- 3 N 1 5.144962763647231e+00 5.144963137047158e+00 3.73400e-07 2.41527e-05 2 2.149420668096693e+00 2.149420997791776e+00 3.29695e-07 1.22694e-06 3 4.163032217690297e+00 4.163031228048027e+00 9.89642e-07 1.49594e-05 ----------------------------------------------------------------------------------------------------- 4 N 1 1.505588495252459e+00 1.505590260440064e+00 1.76519e-06 8.07471e-07 2 1.248109227755864e+01 1.248109109110096e+01 1.18646e-06 2.10026e-06 3 4.844221554407999e+00 4.844220926555566e+00 6.27852e-07 5.43703e-05 ----------------------------------------------------------------------------------------------------- 5 N 1 5.195034798923205e+00 5.195032349995389e+00 2.44893e-06 8.70189e-06 2 -8.813186275053186e-01 -8.813181586956936e-01 4.68810e-07 2.50600e-05 3 5.314018408470725e-02 5.313916263496362e-02 1.02145e-06 4.30475e-06 ----------------------------------------------------------------------------------------------------- 6 N 1 3.099630883057483e+00 3.099632306423201e+00 1.42337e-06 2.25613e-06 2 -4.664564581793599e+00 -4.664565140185212e+00 5.58392e-07 7.77830e-06 3 9.811105860011792e-01 9.811086042262023e-01 1.98177e-06 4.12983e-06 ----------------------------------------------------------------------------------------------------- 7 N 1 -2.929762082820052e+00 -2.929763133396428e+00 1.05058e-06 2.57554e-06 2 1.645674312187032e+00 1.645674093399441e+00 2.18788e-07 1.44438e-06 3 -4.755042505735397e+00 -4.755042109651729e+00 3.96084e-07 8.23181e-07 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.228865000212189e+01 -1.228864914488568e+01 8.57236e-07 7.58711e-05 2 1.864345777442701e+01 1.864348040549789e+01 2.26311e-05 2.33628e-04 3 1.595753301277837e+01 1.595752778575809e+01 5.22702e-06 6.70682e-05 ----------------------------------------------------------------------------------------------------- 9 N 1 -2.693701083596531e-01 -2.693717511937340e-01 1.64283e-06 3.44963e-05 2 -8.769002570387292e-01 -8.769021746221944e-01 1.91758e-06 5.09947e-06 3 3.624231330631955e+00 3.624230299042205e+00 1.03159e-06 1.78803e-05 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.726337040170709e+00 -1.726337224538379e+00 1.84368e-07 1.73267e-06 2 1.086167437234456e-01 1.086220541813300e-01 5.31046e-06 2.76208e-06 3 -3.377185452212004e+00 -3.377187404724841e+00 1.95251e-06 1.36065e-05 ----------------------------------------------------------------------------------------------------- 11 N 1 1.354255048021514e+01 1.354256662303582e+01 1.61428e-05 8.62316e-05 2 -1.671531305210171e+01 -1.671529691236665e+01 1.61397e-05 2.82536e-04 3 1.016756503026197e+01 1.016756989342917e+01 4.86317e-06 4.53283e-02 * ----------------------------------------------------------------------------------------------------- 12 N 1 -2.575159649160290e+00 -2.575186699034312e+00 2.70499e-05 1.96665e-04 2 2.614082607494145e+00 2.614079269226800e+00 3.33827e-06 5.12148e-05 3 1.043703149914225e+01 1.043707421122476e+01 4.27121e-05 1.85684e-04 ----------------------------------------------------------------------------------------------------- 13 N 1 -4.229984439094179e+00 -4.229977483794253e+00 6.95530e-06 2.00126e-05 2 -4.146612141422146e+00 -4.146609271811631e+00 2.86961e-06 9.58228e-06 3 1.160347280993351e+01 1.160347586143561e+01 3.05150e-06 2.61336e-05 ----------------------------------------------------------------------------------------------------- 14 N 1 3.613092072192821e+00 3.613092246006139e+00 1.73813e-07 2.72038e-06 2 6.369959774195547e+00 6.369959742720669e+00 3.14749e-08 3.17837e-06 3 -4.910143897505383e+00 -4.910144502134504e+00 6.04629e-07 1.19496e-06 ----------------------------------------------------------------------------------------------------- 15 N 1 -3.373091240698568e+00 -3.373090424751378e+00 8.15947e-07 1.95114e-05 2 -1.730774155403302e+01 -1.730774158703595e+01 3.30029e-08 3.34212e-05 3 1.120127209386038e+00 1.120126400869270e+00 8.08517e-07 1.62189e-05 ----------------------------------------------------------------------------------------------------- 16 N 1 -5.629058462022472e+00 -5.629047010708068e+00 1.14513e-05 5.55294e-05 2 1.517837208749288e+00 1.517836541091861e+00 6.67657e-07 5.31343e-04 * 3 3.765795810282964e+00 3.765802266687472e+00 6.45640e-06 1.57069e-04 ----------------------------------------------------------------------------------------------------- 17 N 1 3.300020956447856e+00 3.300021136282539e+00 1.79835e-07 3.66625e-05 2 -3.254252584609634e-01 -3.254243976685537e-01 8.60792e-07 2.37804e-01 * 3 2.824828644962006e-01 2.824849730115886e-01 2.10852e-06 3.26513e-05 ----------------------------------------------------------------------------------------------------- 18 N 1 4.352611050030598e+00 4.352602692963750e+00 8.35707e-06 2.66505e-05 2 9.109481358140144e+00 9.109467323581184e+00 1.40346e-05 1.45843e-04 3 -8.882169952858524e+00 -8.882180062530624e+00 1.01097e-05 1.81814e-04 ----------------------------------------------------------------------------------------------------- 19 N 1 -5.859616265692296e+00 -5.859625849791631e+00 9.58410e-06 1.83501e-04 2 -1.904180448683507e+00 -1.904196289173695e+00 1.58405e-05 3.58403e-05 3 1.219329866436158e-01 1.219313718090054e-01 1.61483e-06 7.81971e-05 ----------------------------------------------------------------------------------------------------- 20 N 1 5.861689612145832e+00 5.861658109828448e+00 3.15023e-05 1.17776e-04 2 4.058413125977351e+00 4.058413286714670e+00 1.60737e-07 1.12756e-05 3 -2.934764713043549e+00 -2.934764822789187e+00 1.09746e-07 1.35959e-05 ----------------------------------------------------------------------------------------------------- 21 N 1 -7.950109912975131e-01 -7.950102692416422e-01 7.22056e-07 1.73995e-05 2 1.308972778574862e+00 1.308971454854248e+00 1.32372e-06 3.46344e-06 3 -5.294090059196942e+00 -5.294090538065122e+00 4.78868e-07 1.20410e-05 ----------------------------------------------------------------------------------------------------- 22 N 1 -4.431195098209361e+00 -4.431210228170697e+00 1.51300e-05 9.47801e-05 2 9.300872468759673e+00 9.300872563460551e+00 9.47009e-08 8.58983e-05 3 -9.738015018323896e+00 -9.738012020977992e+00 2.99735e-06 1.68601e-05 ----------------------------------------------------------------------------------------------------- 23 N 1 -6.763951362301287e-01 -6.763955558570338e-01 4.19627e-07 3.43214e-06 2 -1.492084703927751e+00 -1.492083233162376e+00 1.47077e-06 1.17581e-05 3 1.974661922910078e+00 1.974661924146176e+00 1.23610e-09 1.89263e-05 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.185773134394681e+00 -1.185788394531478e+00 1.52601e-05 2.82637e-05 2 6.175975659349350e+00 6.175971357396812e+00 4.30195e-06 1.42996e-04 3 3.459613192718194e+00 3.459624065146157e+00 1.08724e-05 5.39296e-05 ----------------------------------------------------------------------------------------------------- 25 N 1 8.847831492196672e+00 8.847767724370541e+00 6.37678e-05 1.07100e-04 2 -4.550031032241060e+00 -4.550076214219366e+00 4.51820e-05 6.59271e-05 3 -1.249995055575883e+01 -1.249996333533624e+01 1.27796e-05 2.39816e-04 ----------------------------------------------------------------------------------------------------- 26 N 1 1.084470752093324e+00 1.084481989651793e+00 1.12376e-05 4.30235e-04 2 -1.178048921336412e+01 -1.178050834470485e+01 1.91313e-05 8.05908e-04 * 3 -1.114914830313659e+00 -1.114870485800360e+00 4.43445e-05 2.51760e-04 ----------------------------------------------------------------------------------------------------- 27 N 1 4.387510843597420e+00 4.387499574296188e+00 1.12693e-05 9.49139e-05 2 -2.211611332805315e+00 -2.211618773447522e+00 7.44064e-06 1.82713e-04 3 -9.256608090874556e+00 -9.256597239601639e+00 1.08513e-05 7.59053e-05 ----------------------------------------------------------------------------------------------------- 28 N 1 1.512362075939050e+00 1.512365082182544e+00 3.00624e-06 4.33050e-04 2 3.202848462733298e-01 3.202846128701390e-01 2.33403e-07 1.15268e-04 3 -1.614454375216759e-01 -1.614338454984217e-01 1.15920e-05 1.17974e-05 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.218722118082237e+01 -1.218720625522368e+01 1.49256e-05 1.83075e-04 2 -8.893029759091515e+00 -8.893027922253129e+00 1.83684e-06 1.80525e-04 3 -1.927591931313595e+01 -1.927602911183102e+01 1.09799e-04 3.19992e-04 ----------------------------------------------------------------------------------------------------- 30 N 1 -1.269885236755051e+00 -1.269875030409037e+00 1.02063e-05 3.37092e-02 * 2 1.960463780869313e+00 1.960458039455122e+00 5.74141e-06 4.71834e-05 3 -1.741238372916906e+00 -1.741258880135727e+00 2.05072e-05 1.14070e-04 ----------------------------------------------------------------------------------------------------- 31 N 1 -4.955689154143077e+00 -4.955707816889469e+00 1.86627e-05 5.92967e-05 2 -4.818077646691323e+00 -4.818075854946025e+00 1.79175e-06 5.68988e-06 3 5.448597329586119e+00 5.448597392373703e+00 6.27876e-08 8.47788e-05 ----------------------------------------------------------------------------------------------------- 32 N 1 -1.450596725084324e-02 -1.450008494771521e-02 5.88230e-06 4.55746e-02 * 2 3.611508641884705e+00 3.611515466411114e+00 6.82453e-06 7.32477e-05 3 2.457519804799205e+00 2.457449763895330e+00 7.00409e-05 3.78335e-04 ----------------------------------------------------------------------------------------------------- * 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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 7.18066e-05 max{|F_numer|, eps} ERROR: Unable to perform verification check. Message = Maximum iterations (1000) exceeded in call to function perturb_until_all_forces_sizeable()