Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2018-12-15 05:51:41) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 Supported species : H He W 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 = 4.375 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.177840794390468e+01 -1.177840794391927e+01 1.45910e-11 1.58224e-10 2 -7.320370159933844e+00 -7.320370159939625e+00 5.78115e-12 4.43858e-11 3 -1.992181581751416e+01 -1.992181581751425e+01 8.52651e-14 1.16625e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -8.180054392762084e+00 -8.180054392757690e+00 4.39471e-12 3.09168e-10 2 1.035788048383793e+01 1.035788048385191e+01 1.39835e-11 4.63487e-11 3 -2.097123137598578e+00 -2.097123137610588e+00 1.20095e-11 3.58256e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 1.885111940663642e+01 1.885111940665101e+01 1.45839e-11 2.10420e-10 2 -1.150464187315214e+01 -1.150464187317620e+01 2.40643e-11 2.45994e-09 * 3 1.008680933282924e+01 1.008680933289768e+01 6.84359e-11 1.37995e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -8.216645038205161e+00 -8.216645038206840e+00 1.67866e-12 1.25911e-09 2 1.529239638140913e+01 1.529239638141378e+01 4.64517e-12 4.02951e-09 * 3 4.757813059297695e+00 4.757813059280380e+00 1.73150e-11 5.94911e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 6.782475188934186e+00 6.782475188949040e+00 1.48539e-11 1.31815e-10 2 -1.156337017179025e+01 -1.156337017178607e+01 4.18510e-12 1.99850e-09 * 3 -5.282244648891660e-01 -5.282244649260406e-01 3.68746e-11 2.64636e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 3.331468104041893e+00 3.331468104046888e+00 4.99556e-12 4.20029e-10 2 2.519985044874918e+00 2.519985044822076e+00 5.28417e-11 1.33816e-10 3 -4.055320785071710e+00 -4.055320785071506e+00 2.04281e-13 1.27446e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 6.891491825052891e+00 6.891491825040795e+00 1.20961e-11 1.61546e-10 2 -2.657615808061157e+01 -2.657615808059618e+01 1.53868e-11 3.30779e-10 3 -2.806192983312377e+01 -2.806192983313099e+01 7.21556e-12 1.15140e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.239314411304059e+01 -1.239314411307624e+01 3.56497e-11 1.27688e-10 2 -3.815564588777327e+00 -3.815564588748268e+00 2.90590e-11 1.53431e-10 3 -1.609013382716503e+01 -1.609013382703056e+01 1.34467e-10 1.20327e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -2.504680415938988e+00 -2.504680415921804e+00 1.71836e-11 3.06095e-10 2 -5.929930322158643e+00 -5.929930322127595e+00 3.10489e-11 1.42282e-10 3 -7.750902291174718e+00 -7.750902291283646e+00 1.08928e-10 4.87833e-09 * ----------------------------------------------------------------------------------------------------- 10 H 1 -3.282472508375126e+00 -3.282472508387183e+00 1.20575e-11 5.27790e-10 2 8.433459822818792e+00 8.433459822755761e+00 6.30305e-11 2.36888e-10 3 -1.977804698750204e+01 -1.977804698759348e+01 9.14397e-11 2.13031e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.584001513451818e+00 -1.584001513550218e+00 9.84004e-11 2.76498e-10 2 -1.310802329529201e+01 -1.310802329520538e+01 8.66258e-11 1.33616e-10 3 -6.990852699763281e-01 -6.990852699391056e-01 3.72226e-11 1.92646e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.086740345817661e+01 -1.086740345822622e+01 4.96065e-11 3.37689e-10 2 1.157967004359559e+01 1.157967004354590e+01 4.96847e-11 3.72157e-10 3 7.572902471286524e+00 7.572902471349551e+00 6.30260e-11 2.07817e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.262014911061005e+01 -1.262014911067974e+01 6.96900e-11 2.99908e-10 2 -1.476418071564930e+01 -1.476418071564365e+01 5.64881e-12 6.70676e-10 3 -3.675639795308565e+01 -3.675639795307498e+01 1.06652e-11 2.43799e-09 * ----------------------------------------------------------------------------------------------------- 14 H 1 4.550838221673244e+00 4.550838221655061e+00 1.81828e-11 8.75202e-11 2 7.335768834380502e+00 7.335768834416673e+00 3.61711e-11 3.09298e-10 3 -5.152231919905671e+00 -5.152231919880800e+00 2.48717e-11 1.56632e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 2.917868415021561e+01 2.917868415033510e+01 1.19496e-10 1.27208e-10 2 -1.550341639853714e+01 -1.550341639853963e+01 2.48335e-12 1.78725e-10 3 7.373478769348855e+00 7.373478769359758e+00 1.09024e-11 4.08977e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 4.576633849563682e+00 4.576633849501988e+00 6.16938e-11 2.76756e-10 2 2.256359377804561e+01 2.256359377797988e+01 6.57288e-11 4.31247e-09 * 3 2.096498248800341e+01 2.096498248804609e+01 4.26823e-11 1.37781e-09 ----------------------------------------------------------------------------------------------------- 17 H 1 -8.826340633993997e+00 -8.826340633965943e+00 2.80540e-11 2.24498e-10 2 -5.251006386405260e+00 -5.251006386379780e+00 2.54801e-11 7.43956e-11 3 -1.753438053675908e+00 -1.753438053641829e+00 3.40796e-11 3.06861e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 1.126560575675423e+01 1.126560575680212e+01 4.78870e-11 2.57195e-10 2 7.969063092479069e+00 7.969063092462966e+00 1.61036e-11 1.14273e-10 3 -1.186366707221077e+01 -1.186366707222544e+01 1.46727e-11 2.27491e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 4.658266992067110e+00 4.658266992071780e+00 4.67004e-12 5.50298e-11 2 -9.985359910196243e+00 -9.985359910134893e+00 6.13500e-11 2.79528e-10 3 5.459469737078193e+00 5.459469737153777e+00 7.55831e-11 3.38699e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -1.104728649336737e+01 -1.104728649336487e+01 2.50289e-12 9.75986e-10 2 5.316887311622787e+00 5.316887311621382e+00 1.40510e-12 3.68728e-10 3 1.385016348787637e+01 1.385016348786782e+01 8.54783e-12 4.32633e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -1.512126240883475e+01 -1.512126240879431e+01 4.04405e-11 1.62705e-10 2 -9.124931376805673e+00 -9.124931376765245e+00 4.04281e-11 9.22338e-11 3 1.579272993797969e+01 1.579272993788118e+01 9.85043e-11 9.21894e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 1.532948713666649e+01 1.532948713668659e+01 2.01066e-11 5.58723e-10 2 1.302042701863616e+01 1.302042701860390e+01 3.22533e-11 1.11271e-10 3 1.014249969868527e+01 1.014249969880242e+01 1.17149e-10 3.91902e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 4.732238413528604e+00 4.732238413650635e+00 1.22031e-10 6.77827e-10 2 -3.280954356033743e-01 -3.280954355589772e-01 4.43971e-11 6.53468e-10 3 8.413304009360896e+00 8.413304009451343e+00 9.04468e-11 2.02563e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 2.066981035176550e+00 2.066981035156320e+00 2.02300e-11 8.47102e-10 2 2.894865012086850e+00 2.894865012030693e+00 5.61577e-11 2.17307e-10 3 1.818401947954286e+00 1.818401948007659e+00 5.33731e-11 4.32375e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -8.282850475094047e+00 -8.282850475021460e+00 7.25873e-11 2.04142e-10 2 -5.468966699587209e+00 -5.468966699686543e+00 9.93339e-11 2.65963e-10 3 3.303220082897101e+00 3.303220082967343e+00 7.02420e-11 3.11314e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.235375761266166e+00 -2.235375761276935e+00 1.07687e-11 2.03761e-09 * 2 9.210214038772802e+00 9.210214038785439e+00 1.26370e-11 2.45075e-10 3 -8.993420147188919e+00 -8.993420147191982e+00 3.06244e-12 4.38190e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 1.445276850743672e+01 1.445276850745363e+01 1.69145e-11 3.72840e-09 * 2 -3.123180904383157e+01 -3.123180904384081e+01 9.24061e-12 1.35461e-09 3 9.625071949213051e+00 9.625071949250284e+00 3.72324e-11 2.95476e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -2.611028900469820e+01 -2.611028900468695e+01 1.12479e-11 3.82467e-10 2 2.364852625845038e+01 2.364852625848637e+01 3.59925e-11 4.96783e-10 3 7.309855152361644e-01 7.309855153319417e-01 9.57773e-11 1.56666e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -9.526568228593195e+00 -9.526568228606825e+00 1.36300e-11 5.20863e-11 2 1.047240890028984e+01 1.047240890034759e+01 5.77494e-11 4.97193e-10 3 1.496634938244799e+01 1.496634938233937e+01 1.08612e-10 7.50125e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 5.346124215798648e+00 5.346124215835689e+00 3.70415e-11 2.34293e-10 2 1.484176511277700e+01 1.484176511280662e+01 2.96172e-11 3.89042e-10 3 1.361403591214902e+01 1.361403591215515e+01 6.13198e-12 4.96051e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 1.182436941480311e+01 1.182436941477126e+01 3.18501e-11 7.96277e-10 2 -2.933996844521417e+00 -2.933996844547943e+00 2.65263e-11 7.04451e-10 3 5.284477950839143e+00 5.284477950863996e+00 2.48530e-11 4.94920e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 8.738379281963439e+00 8.738379282057242e+00 9.38023e-11 1.39653e-09 2 8.952910168775588e+00 8.952910168773807e+00 1.78169e-12 1.99499e-10 3 9.745041827599529e+00 9.745041827631603e+00 3.20739e-11 2.35206e-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 dicontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 1.35318e-10 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 = He | a0 = 2.27694416046 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 8.849153224834972e-01 8.849153224802054e-01 3.29181e-12 1.25689e-11 2 5.284945635816335e-01 5.284945635817920e-01 1.58540e-13 2.96544e-11 3 1.241632578332232e+00 1.241632578322230e+00 1.00027e-11 1.87848e-10 ----------------------------------------------------------------------------------------------------- 2 He 1 -1.117735140059941e+01 -1.117735140060271e+01 3.29337e-12 1.34492e-10 2 1.065314738398899e+01 1.065314738400584e+01 1.68559e-11 6.52989e-11 3 -1.689463396445473e+00 -1.689463396447396e+00 1.92246e-12 3.17333e-10 ----------------------------------------------------------------------------------------------------- 3 He 1 -8.287539488882059e+00 -8.287539488877787e+00 4.27214e-12 1.48674e-09 * 2 -8.774969132930157e-01 -8.774969132998754e-01 6.85974e-12 3.06303e-10 3 -1.195162188898250e+00 -1.195162188900025e+00 1.77436e-12 2.96123e-10 ----------------------------------------------------------------------------------------------------- 4 He 1 -2.130279467241924e+00 -2.130279467244473e+00 2.54907e-12 1.91185e-11 2 1.118732234362857e+01 1.118732234365340e+01 2.48246e-11 4.50626e-11 3 -2.016144427359862e+01 -2.016144427359848e+01 1.38556e-13 9.25517e-11 ----------------------------------------------------------------------------------------------------- 5 He 1 1.017996321236182e+01 1.017996321238353e+01 2.17124e-11 1.76909e-10 2 -1.180434455192931e+01 -1.180434455191893e+01 1.03828e-11 1.07756e-10 3 -1.977436486856460e+00 -1.977436486856323e+00 1.37002e-13 6.92828e-10 ----------------------------------------------------------------------------------------------------- 6 He 1 3.977787712483122e+00 3.977787712474488e+00 8.63309e-12 1.01094e-10 2 1.881986221405995e+00 1.881986221402045e+00 3.95017e-12 1.98016e-10 3 -3.812865296418368e+00 -3.812865296402800e+00 1.55675e-11 2.72956e-10 ----------------------------------------------------------------------------------------------------- 7 He 1 5.225070005488053e+00 5.225070005495009e+00 6.95621e-12 2.78671e-10 2 -3.998434103677794e+00 -3.998434103652639e+00 2.51550e-11 7.91713e-11 3 1.035139075231420e+00 1.035139075229807e+00 1.61271e-12 7.99139e-12 ----------------------------------------------------------------------------------------------------- 8 He 1 -2.594166680587633e+00 -2.594166680619582e+00 3.19487e-11 3.11336e-09 * 2 -8.742670094908689e+00 -8.742670094873034e+00 3.56550e-11 3.81624e-09 * 3 1.308999506549312e+01 1.308999506486173e+01 6.31394e-10 1.61364e-09 * ----------------------------------------------------------------------------------------------------- 9 He 1 -7.851371403374019e+00 -7.851371403365832e+00 8.18723e-12 1.10898e-11 2 -3.796580600159508e+00 -3.796580600159907e+00 3.99236e-13 4.95817e-11 3 -1.006022389240092e+01 -1.006022389240906e+01 8.13927e-12 8.87663e-11 ----------------------------------------------------------------------------------------------------- 10 He 1 5.781662073497007e+00 5.781662073491725e+00 5.28200e-12 4.21298e-10 2 7.652977975961075e-01 7.652977975965860e-01 4.78506e-13 6.19614e-11 3 -5.768251729233817e+00 -5.768251729233168e+00 6.48370e-13 4.72902e-11 ----------------------------------------------------------------------------------------------------- 11 He 1 1.372122358687736e+01 1.372122358684497e+01 3.23919e-11 2.88647e-09 * 2 -5.775854642568334e+00 -5.775854642518652e+00 4.96820e-11 1.82268e-10 3 3.860203631084101e+00 3.860203631068806e+00 1.52944e-11 7.25371e-10 ----------------------------------------------------------------------------------------------------- 12 He 1 -7.687790182205503e+00 -7.687790182189095e+00 1.64082e-11 8.07700e-10 2 7.937915065968208e+00 7.937915065955841e+00 1.23670e-11 1.87081e-10 3 9.707797646059980e+00 9.707797646066240e+00 6.25988e-12 5.56408e-11 ----------------------------------------------------------------------------------------------------- 13 He 1 -1.206302482665005e+00 -1.206302482651262e+00 1.37432e-11 4.74698e-11 2 1.183067342677836e+01 1.183067342676438e+01 1.39835e-11 1.69884e-10 3 -1.335244434662662e+01 -1.335244434663186e+01 5.23315e-12 2.05363e-10 ----------------------------------------------------------------------------------------------------- 14 He 1 -1.113558579479658e-01 -1.113558579553686e-01 7.40279e-12 3.28083e-11 2 -4.890565001144455e-01 -4.890565001032947e-01 1.11508e-11 2.96360e-10 3 -5.691546230118137e-01 -5.691546230095599e-01 2.25386e-12 5.49132e-11 ----------------------------------------------------------------------------------------------------- 15 He 1 6.829178570664242e+00 6.829178570660615e+00 3.62732e-12 5.26326e-11 2 4.236409141484818e+00 4.236409141458828e+00 2.59899e-11 5.92854e-10 3 -8.583003705547039e+00 -8.583003705540294e+00 6.74483e-12 2.34152e-10 ----------------------------------------------------------------------------------------------------- 16 He 1 4.490848635674362e+00 4.490848635695188e+00 2.08260e-11 1.29841e-09 * 2 -1.790504909516848e+00 -1.790504909522186e+00 5.33729e-12 9.79488e-11 3 -2.852504118549631e+00 -2.852504118537173e+00 1.24580e-11 2.62117e-10 ----------------------------------------------------------------------------------------------------- 17 He 1 -2.757324066733152e+00 -2.757324066707590e+00 2.55622e-11 1.78609e-10 2 -2.196943551680561e+01 -2.196943551683767e+01 3.20597e-11 6.40163e-10 3 8.148807714635229e+00 8.148807714675939e+00 4.07105e-11 3.01306e-11 ----------------------------------------------------------------------------------------------------- 18 He 1 1.707934899518714e+01 1.707934899519480e+01 7.66676e-12 8.74145e-11 2 -7.302161753953279e+00 -7.302161753980307e+00 2.70282e-11 8.96971e-11 3 -2.908170927452325e+00 -2.908170927482413e+00 3.00884e-11 4.47885e-10 ----------------------------------------------------------------------------------------------------- 19 He 1 -4.148313399954431e-01 -4.148313399943745e-01 1.06859e-12 5.30435e-11 2 1.499836640191471e+00 1.499836640192446e+00 9.74998e-13 2.94511e-11 3 -4.535325448958706e-01 -4.535325449144839e-01 1.86133e-11 3.19351e-10 ----------------------------------------------------------------------------------------------------- 20 He 1 -6.485564951652355e+00 -6.485564951684007e+00 3.16520e-11 9.88454e-11 2 1.570009934490500e+00 1.570009934499290e+00 8.79030e-12 4.43898e-10 3 1.155420536002869e+01 1.155420536003195e+01 3.25784e-12 8.97593e-11 ----------------------------------------------------------------------------------------------------- 21 He 1 2.704696266860711e+00 2.704696266884490e+00 2.37792e-11 1.30846e-10 2 1.326312084489091e+00 1.326312084323981e+00 1.65110e-10 4.95799e-10 3 6.557662637435617e+00 6.557662637273074e+00 1.62543e-10 2.86317e-09 * ----------------------------------------------------------------------------------------------------- 22 He 1 1.226362656287903e+01 1.226362656287217e+01 6.85674e-12 5.30722e-11 2 -1.806606441322083e+01 -1.806606441322046e+01 3.76588e-13 4.03517e-11 3 -9.428806584128473e+00 -9.428806584140839e+00 1.23652e-11 1.39254e-09 * ----------------------------------------------------------------------------------------------------- 23 He 1 2.388518264418108e-01 2.388518264411745e-01 6.36269e-13 7.30311e-11 2 -9.979868134978829e-01 -9.979868135157205e-01 1.78376e-11 1.33804e-09 * 3 5.332630318909574e-01 5.332630318910770e-01 1.19682e-13 5.94386e-10 ----------------------------------------------------------------------------------------------------- 24 He 1 -7.471372846842197e+00 -7.471372846832056e+00 1.01412e-11 1.32700e-10 2 -1.370577988179894e+01 -1.370577988177790e+01 2.10356e-11 1.86462e-10 3 1.178415352902196e+01 1.178415352905462e+01 3.26672e-11 1.53413e-09 * ----------------------------------------------------------------------------------------------------- 25 He 1 -8.698344993723548e+00 -8.698344993732022e+00 8.47322e-12 4.16268e-10 2 1.139876453661384e+01 1.139876453660065e+01 1.31894e-11 3.89477e-10 3 3.677682359581776e+00 3.677682359594877e+00 1.31011e-11 2.05278e-10 ----------------------------------------------------------------------------------------------------- 26 He 1 -5.855977156979877e+00 -5.855977156970286e+00 9.59144e-12 1.12392e-10 2 8.399324765421947e-01 8.399324765330480e-01 9.14668e-12 2.09123e-10 3 4.732287647313807e+00 4.732287647311550e+00 2.25686e-12 2.14609e-10 ----------------------------------------------------------------------------------------------------- 27 He 1 -1.138131676238736e+01 -1.138131676238800e+01 6.35936e-13 7.73728e-11 2 2.759911773373095e+00 2.759911773344763e+00 2.83324e-11 1.96249e-10 3 5.284210342111500e+00 5.284210342116500e+00 5.00044e-12 1.49318e-09 * ----------------------------------------------------------------------------------------------------- 28 He 1 2.202228776807826e-01 2.202228776847285e-01 3.94598e-12 4.11805e-11 2 -2.293394041270708e-01 -2.293394041506743e-01 2.36035e-11 8.64886e-11 3 -2.340953280399597e-01 -2.340953280307579e-01 9.20178e-12 1.43648e-10 ----------------------------------------------------------------------------------------------------- 29 He 1 -1.059530119566149e+01 -1.059530119565282e+01 8.66862e-12 5.24487e-11 2 1.195676581288080e+01 1.195676581290100e+01 2.02061e-11 2.58067e-10 3 -1.350530811531676e+01 -1.350530811534785e+01 3.10951e-11 1.11678e-10 ----------------------------------------------------------------------------------------------------- 30 He 1 -1.113508993687769e+00 -1.113508993679556e+00 8.21343e-12 2.75747e-10 2 8.209107738474627e+00 8.209107738391314e+00 8.33129e-11 1.68205e-10 3 -2.208729328058222e+00 -2.208729328047558e+00 1.06644e-11 3.52206e-10 ----------------------------------------------------------------------------------------------------- 31 He 1 7.084743141161331e+00 7.084743141210726e+00 4.93952e-11 1.23475e-10 2 6.739055442251805e+00 6.739055442256622e+00 4.81659e-12 1.31467e-10 3 1.567776339295897e+01 1.567776339291948e+01 3.94955e-11 5.23016e-10 ----------------------------------------------------------------------------------------------------- 32 He 1 5.137560481426448e+00 5.137560481452632e+00 2.61844e-11 1.08629e-10 2 4.224767715831465e+00 4.224767715809677e+00 2.17879e-11 1.45394e-10 3 1.875792874299268e+00 1.875792874332626e+00 3.33586e-11 1.43831e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 1.24488e-10 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 = W | a0 = 3.79258537292 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.338098803334655e+00 -1.338098803369617e+00 3.49616e-11 3.73701e-09 2 -2.270495840457623e-01 -2.270495838505517e-01 1.95211e-10 1.62890e-09 3 -8.808902868127565e-01 -8.808902867369461e-01 7.58104e-11 8.49009e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -4.079178619312547e+00 -4.079178618939295e+00 3.73252e-10 8.66682e-09 * 2 4.693453320420825e+00 4.693453320693731e+00 2.72906e-10 5.47144e-09 3 -3.751657221796248e+00 -3.751657221816930e+00 2.06817e-11 1.09064e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 -1.966372144168005e+00 -1.966372143541680e+00 6.26325e-10 3.23574e-09 2 -2.914083291329376e+00 -2.914083291335795e+00 6.41842e-12 2.18885e-09 3 5.328894648486432e+00 5.328894648446102e+00 4.03295e-11 1.24377e-09 ----------------------------------------------------------------------------------------------------- 4 W 1 -5.355579604867133e+00 -5.355579604958193e+00 9.10605e-11 2.29860e-09 2 -2.649349075372184e+00 -2.649349075501291e+00 1.29107e-10 1.80603e-09 3 -4.296930272301883e+00 -4.296930272619957e+00 3.18074e-10 3.22882e-09 ----------------------------------------------------------------------------------------------------- 5 W 1 4.712174772183602e+00 4.712174772433642e+00 2.50041e-10 3.23552e-10 2 -2.811292258832578e+00 -2.811292258749980e+00 8.25979e-11 4.33056e-10 3 -2.467625472556555e+00 -2.467625472609558e+00 5.30034e-11 4.47503e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -1.569924992366126e+00 -1.569924992377851e+00 1.17253e-11 3.53138e-10 2 -9.336502894623449e-01 -9.336502894358770e-01 2.64678e-11 9.93725e-10 3 -4.592199059705070e-01 -4.592199059071946e-01 6.33124e-11 7.41533e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 1.042835589102922e+00 1.042835589166614e+00 6.36917e-11 1.19402e-09 2 4.661679369465792e-01 4.661679369588930e-01 1.23138e-11 5.74048e-10 3 -2.062789273033132e+00 -2.062789273123924e+00 9.07923e-11 4.70582e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -1.955464461745066e+00 -1.955464461747527e+00 2.46181e-12 1.39326e-09 2 -2.590048823245545e+00 -2.590048823903448e+00 6.57903e-10 2.17797e-09 3 1.559207523745372e+00 1.559207523923633e+00 1.78261e-10 1.84539e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.335344942391981e-01 -1.335344941736593e-01 6.55388e-11 1.09631e-09 2 -2.100142192336723e+00 -2.100142192207439e+00 1.29283e-10 2.57477e-10 3 1.197769300525037e+00 1.197769300529132e+00 4.09517e-12 4.80614e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 -2.113642983728244e+00 -2.113642983609026e+00 1.19218e-10 1.71287e-09 2 2.729344272133263e+00 2.729344272097271e+00 3.59921e-11 7.57428e-10 3 -4.042269495564625e-01 -4.042269493497083e-01 2.06754e-10 1.53600e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -7.412836867187416e-01 -7.412836869059702e-01 1.87229e-10 2.17001e-09 2 4.157413550809644e+00 4.157413550664523e+00 1.45121e-10 3.80499e-09 3 -5.685294285670074e+00 -5.685294285652725e+00 1.73488e-11 6.76970e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 1.973590457509899e+00 1.973590457836190e+00 3.26291e-10 1.36815e-09 2 -1.628064581902802e+00 -1.628064582031349e+00 1.28547e-10 3.56006e-09 3 9.465329383147418e-01 9.465329381897063e-01 1.25036e-10 1.04081e-09 ----------------------------------------------------------------------------------------------------- 13 W 1 1.142521824429842e+00 1.142521824507134e+00 7.72928e-11 8.60462e-09 * 2 -5.337341294065586e+00 -5.337341293696276e+00 3.69310e-10 1.82498e-09 3 -2.315388330939276e+00 -2.315388330881910e+00 5.73666e-11 8.53055e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 1.047988744775714e+00 1.047988744648754e+00 1.26960e-10 2.78201e-10 2 2.180363585229356e+00 2.180363585318429e+00 8.90727e-11 4.46003e-10 3 -9.519748764441787e-01 -9.519748760669610e-01 3.77218e-10 6.77421e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 3.406114434047326e+00 3.406114434079113e+00 3.17870e-11 2.70768e-10 2 3.847451458613889e+00 3.847451458720897e+00 1.07008e-10 2.25600e-09 3 3.388195564527777e+00 3.388195564453171e+00 7.46057e-11 4.69555e-09 ----------------------------------------------------------------------------------------------------- 16 W 1 3.099113906201541e+00 3.099113906110554e+00 9.09872e-11 2.30182e-10 2 3.084299899601289e+00 3.084299899862491e+00 2.61203e-10 1.48138e-09 3 4.111101330672200e+00 4.111101330274336e+00 3.97864e-10 5.67212e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 1.001947308134381e+00 1.001947308101659e+00 3.27227e-11 1.56109e-09 2 -7.827081772635289e-01 -7.827081772053899e-01 5.81390e-11 1.08438e-09 3 -1.424921139244081e+00 -1.424921139254177e+00 1.00961e-11 2.20225e-09 ----------------------------------------------------------------------------------------------------- 18 W 1 -8.136995850550508e-01 -8.136995844243987e-01 6.30652e-10 6.18769e-09 2 -5.315605544346824e+00 -5.315605550595859e+00 6.24904e-09 1.58673e-08 * 3 -1.462729558198990e+00 -1.462729555013782e+00 3.18521e-09 9.22444e-09 * ----------------------------------------------------------------------------------------------------- 19 W 1 -2.177358555491413e+00 -2.177358555640436e+00 1.49023e-10 3.41332e-10 2 -2.811058132486100e+00 -2.811058132572328e+00 8.62284e-11 6.19319e-10 3 3.117209950893697e+00 3.117209950854258e+00 3.94382e-11 6.95333e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 7.556688739455364e-01 7.556688742633076e-01 3.17771e-10 3.42848e-10 2 6.715181710115603e-01 6.715181709448094e-01 6.67509e-11 1.47355e-10 3 1.892815121358181e+00 1.892815121272982e+00 8.51994e-11 8.06501e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 3.289139107171258e+00 3.289139107145000e+00 2.62586e-11 6.15354e-10 2 -1.305388892430580e+00 -1.305388892385603e+00 4.49765e-11 4.34313e-10 3 1.580924451222528e+00 1.580924451086941e+00 1.35587e-10 1.25318e-09 ----------------------------------------------------------------------------------------------------- 22 W 1 3.295856935992748e-01 3.295856939890124e-01 3.89738e-10 1.98925e-10 2 -1.713480126534099e+00 -1.713480126480867e+00 5.32323e-11 6.73812e-10 3 -5.325928605420568e-01 -5.325928603035537e-01 2.38503e-10 1.90190e-09 ----------------------------------------------------------------------------------------------------- 23 W 1 -1.709522300509258e+00 -1.709522300444600e+00 6.46581e-11 1.37585e-09 2 1.715071746839804e+00 1.715071746718992e+00 1.20812e-10 2.34070e-08 * 3 -1.924773909524987e+00 -1.924773909474533e+00 5.04532e-11 4.04017e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 1.757380432216314e+00 1.757380432358988e+00 1.42674e-10 2.22509e-09 2 -2.419863993341598e+00 -2.419863993920698e+00 5.79100e-10 2.09275e-09 3 3.713456844617205e+00 3.713456844760715e+00 1.43510e-10 2.09880e-09 ----------------------------------------------------------------------------------------------------- 25 W 1 -6.047209481146806e+00 -6.047209481050376e+00 9.64304e-11 1.32092e-09 2 4.102063752527031e+00 4.102063752345132e+00 1.81899e-10 6.93846e-10 3 -1.927330586943271e+00 -1.927330586999230e+00 5.59586e-11 6.24373e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 1.129864206378770e+00 1.129864206663206e+00 2.84436e-10 4.87302e-10 2 2.028641673428532e+00 2.028641673330925e+00 9.76073e-11 4.60258e-10 3 -4.297613905379850e+00 -4.297613905534027e+00 1.54177e-10 7.78232e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 2.121016832784535e+00 2.121016832344304e+00 4.40231e-10 5.57920e-09 2 -1.970667195872926e+00 -1.970667178113858e+00 1.77591e-08 2.16832e-08 * 3 6.880040011017126e+00 6.880040011759728e+00 7.42602e-10 1.08513e-08 * ----------------------------------------------------------------------------------------------------- 28 W 1 -3.763822752374054e+00 -3.763822752425143e+00 5.10885e-11 9.43520e-10 2 1.700844279149744e+00 1.700844278982518e+00 1.67226e-10 7.56819e-10 3 2.339740189815174e+00 2.339740189812291e+00 2.88347e-12 7.46267e-09 * ----------------------------------------------------------------------------------------------------- 29 W 1 3.360846726680704e+00 3.360846726990944e+00 3.10241e-10 2.85335e-09 2 1.503669919809965e+00 1.503669919942585e+00 1.32620e-10 1.03905e-09 3 -6.374857490087757e+00 -6.374857490231894e+00 1.44136e-10 1.86421e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 1.440023716810257e-01 1.440023716827063e-01 1.68057e-12 9.59187e-09 * 2 -1.494167000643312e+00 -1.494167000639028e+00 4.28435e-12 6.49649e-10 3 -2.395746434246449e+00 -2.395746434619939e+00 3.73490e-10 1.84358e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 6.140164496182335e+00 6.140164495765319e+00 4.17016e-10 2.31938e-10 2 1.726056374513528e+00 1.726056374299555e+00 2.13973e-10 7.29642e-10 3 3.140544695516799e+00 3.140544695386238e+00 1.30560e-10 1.31918e-09 ----------------------------------------------------------------------------------------------------- 32 W 1 -2.689263311968681e+00 -2.689263311451230e+00 5.17451e-10 1.14453e-09 2 4.397600512476857e+00 4.397600512371837e+00 1.05020e-10 2.95301e-09 3 4.420130188536250e+00 4.420130188575566e+00 3.93161e-11 1.80058e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.18251e-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. MIXED STRUCTURE -- Species = H He W | a0 = 3.08967131945 | (Configuration in file "config-HHeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 4.198485060586526e-02 4.198485061961747e-02 1.37522e-11 2.35826e-11 2 4.321559377378272e-02 4.321559377673729e-02 2.95457e-12 7.29084e-11 3 1.618997299399111e-01 1.618997299326271e-01 7.28401e-12 2.47640e-11 ----------------------------------------------------------------------------------------------------- 2 He 1 -1.206621787680668e+00 -1.206621787759170e+00 7.85019e-11 3.24204e-10 2 -1.187463684018609e+00 -1.187463683992799e+00 2.58098e-11 1.08291e-09 3 -1.270836804937619e-01 -1.270836804453135e-01 4.84484e-11 1.61022e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 1.350385226652896e+00 1.350385226672227e+00 1.93310e-11 1.92790e-09 2 4.410439091451266e+00 4.410439091508596e+00 5.73301e-11 2.59070e-10 3 5.008534296320962e+00 5.008534296438103e+00 1.17142e-10 3.45728e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 -1.538651700502484e+00 -1.538651700419676e+00 8.28078e-11 5.46094e-10 2 -1.188761602227938e+00 -1.188761602218969e+00 8.96949e-12 1.39030e-08 * 3 -2.898885376031615e+00 -2.898885376111555e+00 7.99396e-11 2.21865e-09 ----------------------------------------------------------------------------------------------------- 5 He 1 -1.156764890007320e+00 -1.156764890030048e+00 2.27272e-11 2.42645e-10 2 2.387468368906689e-01 2.387468368750064e-01 1.56625e-11 7.79365e-11 3 -8.536437011176243e-01 -8.536437009653846e-01 1.52240e-10 3.40359e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -2.624488958351198e+00 -2.624488958069930e+00 2.81268e-10 3.65253e-09 2 1.366264005249264e+00 1.366264005350340e+00 1.01076e-10 6.26311e-10 3 1.475011530786562e+00 1.475011530802798e+00 1.62357e-11 2.75024e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 -2.313014753312247e+00 -2.313014753441700e+00 1.29452e-10 1.49139e-09 2 3.769034166888575e+00 3.769034167065719e+00 1.77144e-10 5.28821e-10 3 6.318989444755919e+00 6.318989444859606e+00 1.03687e-10 2.51673e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.362278476653379e+00 -2.362278476549938e+00 1.03441e-10 1.71552e-10 2 4.062848778531859e+00 4.062848778413263e+00 1.18596e-10 8.30551e-10 3 1.674386548716766e+00 1.674386548798549e+00 8.17837e-11 3.57954e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 6.180963404694460e+00 6.180963404645197e+00 4.92637e-11 2.13030e-10 2 6.616339992765150e-01 6.616339991470018e-01 1.29513e-10 1.59608e-10 3 3.387193052305724e+00 3.387193052301633e+00 4.09051e-12 1.01892e-09 ----------------------------------------------------------------------------------------------------- 10 He 1 -1.267955074541762e+00 -1.267955074613949e+00 7.21869e-11 1.23245e-10 2 3.811012040723031e-01 3.811012040037242e-01 6.85790e-11 1.57637e-10 3 8.641756958811794e-02 8.641756954916399e-02 3.89540e-11 1.48245e-10 ----------------------------------------------------------------------------------------------------- 11 He 1 -3.007662583715896e+00 -3.007662583660434e+00 5.54619e-11 3.18005e-10 2 -2.742365776829546e-02 -2.742365783837484e-02 7.00794e-11 1.07979e-10 3 -1.587850396148530e-01 -1.587850396032333e-01 1.16198e-11 1.57338e-10 ----------------------------------------------------------------------------------------------------- 12 He 1 -1.029910828027909e+00 -1.029910828056595e+00 2.86859e-11 1.08184e-09 2 -1.522849588223316e-01 -1.522849588176051e-01 4.72641e-12 6.06194e-11 3 -1.910521606979495e+00 -1.910521606941397e+00 3.80975e-11 5.07519e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 3.445782979395872e+00 3.445782979405182e+00 9.31033e-12 5.35026e-10 2 -4.972557127089443e+00 -4.972557126721473e+00 3.67971e-10 2.97363e-10 3 5.459554011397397e+00 5.459554011492213e+00 9.48157e-11 7.60763e-10 ----------------------------------------------------------------------------------------------------- 14 He 1 1.212923724622822e+00 1.212923724551479e+00 7.13429e-11 2.00027e-09 2 8.131721924488899e-01 8.131721924516575e-01 2.76756e-12 6.81207e-10 3 1.663289545598094e-01 1.663289545602943e-01 4.84945e-13 1.07464e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 -4.673797728620197e+00 -4.673797728629211e+00 9.01323e-12 2.63550e-09 2 6.810967795926803e-01 6.810967795866463e-01 6.03406e-12 6.04198e-10 3 1.109061571602336e+00 1.109061571586458e+00 1.58780e-11 7.71536e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 5.894006880189382e+00 5.894006880332305e+00 1.42923e-10 4.70764e-10 2 -2.518024182229757e+00 -2.518024182296587e+00 6.68301e-11 2.32800e-09 3 -4.496533656062523e+00 -4.496533656421120e+00 3.58597e-10 5.98728e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -7.386595382486972e+00 -7.386595382510844e+00 2.38725e-11 4.31067e-10 2 -8.258602749813111e-01 -8.258602750944101e-01 1.13099e-10 1.78055e-09 3 -6.872577191276333e+00 -6.872577191188678e+00 8.76552e-11 1.21064e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 6.992274202591051e+00 6.992274202727557e+00 1.36506e-10 3.00849e-09 2 3.394627394174876e+00 3.394627394614126e+00 4.39250e-10 2.49413e-09 3 -1.242204831531368e+01 -1.242204831536094e+01 4.72635e-11 8.40076e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 1.044172167274775e+01 1.044172167266304e+01 8.47109e-11 9.76076e-10 2 -7.415211502416652e+00 -7.415211502564265e+00 1.47613e-10 7.60192e-10 3 7.527168374276395e+00 7.527168374160316e+00 1.16080e-10 1.05855e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 -2.889156631273218e+00 -2.889156631159085e+00 1.14133e-10 1.46856e-09 2 3.301422261156542e+00 3.301422261158844e+00 2.30171e-12 7.17393e-10 3 4.406809438844287e+00 4.406809438694772e+00 1.49515e-10 2.55348e-09 ----------------------------------------------------------------------------------------------------- 21 H 1 3.409414416785241e-01 3.409414416914741e-01 1.29500e-11 4.42445e-10 2 2.189291236840762e+00 2.189291236750241e+00 9.05218e-11 5.83121e-10 3 1.405536797059159e+00 1.405536797065081e+00 5.92215e-12 2.16429e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -3.163560844459872e+00 -3.163560844367808e+00 9.20641e-11 1.69321e-09 2 1.302338979524593e+00 1.302338979492809e+00 3.17837e-11 1.18710e-09 3 -1.060281195173288e+00 -1.060281195177571e+00 4.28346e-12 8.97630e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -2.426736906908883e+00 -2.426736907034325e+00 1.25442e-10 8.30468e-10 2 -2.156779556517189e-01 -2.156779557676836e-01 1.15965e-10 5.27668e-10 3 -5.025007640704968e+00 -5.025007640639840e+00 6.51275e-11 1.54203e-09 ----------------------------------------------------------------------------------------------------- 24 He 1 1.595764931397708e+00 1.595764931366511e+00 3.11970e-11 4.34897e-11 2 1.015170655680738e-01 1.015170655865835e-01 1.85097e-11 6.16286e-10 3 6.587744436290993e-01 6.587744437092613e-01 8.01620e-11 1.74860e-10 ----------------------------------------------------------------------------------------------------- 25 He 1 -2.192940735251195e+00 -2.192940735355818e+00 1.04623e-10 4.62384e-10 2 -3.133169138872759e+00 -3.133169139050020e+00 1.77261e-10 6.81372e-10 3 -4.276083675969787e+00 -4.276083676055943e+00 8.61560e-11 5.79094e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -8.958982178843812e+00 -8.958982178771027e+00 7.27844e-11 1.32366e-09 2 6.622630331120892e+00 6.622630331061061e+00 5.98313e-11 5.96155e-09 * 3 -1.025957841004680e+00 -1.025957840883284e+00 1.21396e-10 3.01502e-09 ----------------------------------------------------------------------------------------------------- 27 He 1 -9.098118227951832e-01 -9.098118227925028e-01 2.68041e-12 6.95834e-10 2 -2.356744531776320e+00 -2.356744531819365e+00 4.30451e-11 4.72513e-10 3 2.986620330767964e+00 2.986620330751967e+00 1.59965e-11 3.43579e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 -8.333745277387556e-01 -8.333745277490023e-01 1.02467e-11 1.14156e-10 2 1.096017503321555e+00 1.096017503282657e+00 3.88976e-11 1.21406e-09 3 5.086088677307691e+00 5.086088677415930e+00 1.08239e-10 1.36202e-09 ----------------------------------------------------------------------------------------------------- 29 W 1 7.137394285689159e-01 7.137394284678092e-01 1.01107e-10 8.90118e-10 2 -2.430226815670235e+01 -2.430226815670585e+01 3.50298e-12 1.64948e-09 3 -1.407018706009397e+01 -1.407018705983120e+01 2.62769e-10 1.50389e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 1.303542277437719e+01 1.303542277437366e+01 3.52962e-12 2.67532e-09 2 9.585477736838206e+00 9.585477736742838e+00 9.53673e-11 1.90754e-10 3 -9.278060627638395e+00 -9.278060627667285e+00 2.88907e-11 1.59510e-09 ----------------------------------------------------------------------------------------------------- 31 He 1 2.402447972900910e+00 2.402447972963005e+00 6.20957e-11 1.59428e-10 2 -2.264526213362067e+00 -2.264526213295927e+00 6.61400e-11 1.41527e-10 3 2.011955506856755e+00 2.011955506876977e+00 2.02220e-11 1.36409e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -3.706053679252401e+00 -3.706053679265312e+00 1.29110e-11 4.14801e-10 2 6.539097829198249e+00 6.539097829216066e+00 1.78177e-11 9.04123e-09 * 3 1.554532632876012e+01 1.554532632854151e+01 2.18611e-10 2.10888e-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 dicontinuities. Maximum error obtained for particle = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 2.55544e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.55544e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.55544e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. === Verification check vc-forces-numerical-derivative end (2018-12-15 05:52:01) ===