!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 Supported species : Mo Nb Ta 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 = Mo | a0 = 4.010734558105469 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 1.631386589709047e+00 1.631386589710507e+00 1.45994e-12 4.37117e-12 2 1.110990252249596e+00 1.110990252251049e+00 1.45217e-12 4.19709e-12 3 1.297040546549950e+00 1.297040546549791e+00 1.59650e-13 9.68825e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -2.851394328161622e-01 -2.851394328158857e-01 2.76557e-13 6.57291e-12 2 5.652810454890237e-01 5.652810454892009e-01 1.77192e-13 1.38720e-11 3 1.362856024131892e+00 1.362856024131424e+00 4.67848e-13 5.65681e-12 ----------------------------------------------------------------------------------------------------- 3 Mo 1 1.101260815840582e+00 1.101260815841619e+00 1.03695e-12 2.02425e-11 2 9.939860611948556e-01 9.939860611942787e-01 5.76872e-13 1.18049e-11 3 1.049998098267260e-01 1.049998098293266e-01 2.60050e-12 3.23995e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.342743406818134e+00 1.342743406818132e+00 2.44249e-15 8.85758e-12 2 6.313044006295485e-01 6.313044006361015e-01 6.55298e-12 2.74166e-11 3 5.232070753452297e-01 5.232070753443842e-01 8.45546e-13 1.88413e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -5.787113413148183e-01 -5.787113413133307e-01 1.48759e-12 9.39160e-12 2 5.844509625632497e-01 5.844509625620782e-01 1.17151e-12 1.59217e-12 3 1.021458385941552e+00 1.021458385940254e+00 1.29785e-12 1.13547e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.724013901046338e+00 -1.724013901047060e+00 7.21645e-13 8.35909e-12 2 6.529683043129031e-01 6.529683043109070e-01 1.99607e-12 3.55538e-12 3 1.648085494448681e+00 1.648085494443998e+00 4.68359e-12 4.91629e-12 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.076391076401754e+00 1.076391076404492e+00 2.73781e-12 1.75593e-11 2 -1.055822990506383e+00 -1.055822990507202e+00 8.18901e-13 4.17577e-12 3 -2.384808844802121e+00 -2.384808844802233e+00 1.11466e-13 1.83586e-12 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -1.614608271005556e+00 -1.614608271007021e+00 1.46416e-12 3.07798e-12 2 -1.131089584682928e+00 -1.131089584679930e+00 2.99805e-12 1.32127e-10 * 3 -1.319883722244247e+00 -1.319883722247676e+00 3.42970e-12 7.73648e-12 ----------------------------------------------------------------------------------------------------- 9 Mo 1 3.494853110208077e-01 3.494853110200844e-01 7.23255e-13 6.03251e-12 2 -1.503158250006486e+00 -1.503158250007893e+00 1.40754e-12 6.04583e-12 3 8.469680911193181e-01 8.469680911161009e-01 3.21720e-12 7.49634e-12 ----------------------------------------------------------------------------------------------------- 10 Mo 1 2.808099087346798e-01 2.808099087396656e-01 4.98579e-12 6.58174e-11 * 2 8.735444599957620e-02 8.735444600024116e-02 6.64954e-13 6.24266e-12 3 1.928607848385712e-01 1.928607848419406e-01 3.36947e-12 8.82384e-11 * ----------------------------------------------------------------------------------------------------- 11 Mo 1 -5.365802675726186e-01 -5.365802675738822e-01 1.26366e-12 1.36203e-11 2 -7.627765509976320e-01 -7.627765509953129e-01 2.31903e-12 3.31835e-12 3 1.539993633626813e+00 1.539993633630430e+00 3.61711e-12 2.82308e-12 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.354410010676785e+00 1.354410010675336e+00 1.44973e-12 3.24119e-11 2 -4.920768795465842e-01 -4.920768795440895e-01 2.49473e-12 1.05753e-11 3 2.592302511163095e-01 2.592302511167539e-01 4.44422e-13 1.91491e-12 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -5.918873299691229e-01 -5.918873299697379e-01 6.15064e-13 2.01166e-11 2 -1.437328676371307e+00 -1.437328676373171e+00 1.86429e-12 6.25966e-12 3 -2.509080567903675e+00 -2.509080567904882e+00 1.20703e-12 3.70135e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.045587424003893e+00 -1.045587424006030e+00 2.13674e-12 1.91851e-11 2 -2.965669525418314e-01 -2.965669525391505e-01 2.68091e-12 1.17574e-11 3 1.108320482108039e+00 1.108320482107534e+00 5.04929e-13 1.04989e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 2.363748182677694e+00 2.363748182683854e+00 6.15996e-12 2.31206e-11 2 -8.431382252838049e-01 -8.431382252832448e-01 5.60108e-13 9.57283e-08 * 3 1.090340158084938e+00 1.090340158081738e+00 3.20011e-12 2.38349e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 5.966764578652261e-03 5.966764583122001e-03 4.46974e-12 1.58536e-11 2 1.664018221479673e+00 1.664018221478230e+00 1.44307e-12 1.97762e-11 3 8.178155090945531e-01 8.178155090925375e-01 2.01561e-12 8.08398e-12 ----------------------------------------------------------------------------------------------------- 17 Mo 1 9.057466938665761e-01 9.057466938646320e-01 1.94411e-12 3.66940e-12 2 1.235022081463243e+00 1.235022081462649e+00 5.93525e-13 4.76752e-12 3 -1.190509909322815e+00 -1.190509909322913e+00 9.81437e-14 2.39231e-12 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -1.143186263286090e+00 -1.143186263280034e+00 6.05582e-12 7.88360e-11 * 2 9.434039149373663e-01 9.434039149354332e-01 1.93312e-12 1.84225e-10 * 3 1.010590956894895e+00 1.010590956895211e+00 3.15969e-13 1.28002e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 6.321847516949320e-01 6.321847516971567e-01 2.22466e-12 5.89218e-12 2 1.091433280323969e+00 1.091433280325864e+00 1.89404e-12 3.46145e-12 3 -1.517624586596100e+00 -1.517624586595020e+00 1.08002e-12 7.04081e-12 ----------------------------------------------------------------------------------------------------- 20 Mo 1 2.235227208899137e+00 2.235227208900755e+00 1.61782e-12 4.96003e-12 2 1.291742631580164e+00 1.291742631578144e+00 2.02061e-12 3.90179e-11 3 -1.606144876209685e+00 -1.606144876208592e+00 1.09357e-12 2.95097e-12 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -2.270987928146446e+00 -2.270987928147181e+00 7.34968e-13 1.76423e-11 2 1.657270655790133e-01 1.657270655778543e-01 1.15896e-12 3.37483e-12 3 1.929245627826218e+00 1.929245627831910e+00 5.69256e-12 1.13574e-11 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -5.445664628688778e-01 -5.445664628678236e-01 1.05416e-12 1.20506e-11 2 2.199563656158624e+00 2.199563656156596e+00 2.02816e-12 1.15334e-11 3 1.995844342363707e+00 1.995844342363941e+00 2.34257e-13 1.94682e-11 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.446761087038153e+00 -1.446761087039105e+00 9.52349e-13 2.17515e-12 2 1.532402854630650e+00 1.532402854628058e+00 2.59126e-12 2.81370e-11 3 -1.516061221867106e+00 -1.516061221866479e+00 6.27276e-13 2.31244e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 3.429148298040324e-02 3.429148297919615e-02 1.20708e-12 1.11496e-11 2 8.453042855953792e-01 8.453042855940084e-01 1.37079e-12 1.28032e-11 3 -1.871174559765750e+00 -1.871174559765844e+00 9.41469e-14 1.44615e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 4.830997741804102e-01 4.830997741812095e-01 7.99305e-13 3.05100e-12 2 -1.520576718080084e+00 -1.520576718078178e+00 1.90536e-12 1.98184e-11 3 7.414223391543149e-01 7.414223391537290e-01 5.85865e-13 4.90352e-12 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -4.045115381029119e-01 -4.045115381015743e-01 1.33765e-12 1.97216e-11 2 1.449258322010305e-01 1.449258322030553e-01 2.02480e-12 2.79461e-11 3 -7.425910645095469e-01 -7.425910645104896e-01 9.42690e-13 2.35957e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 1.643087982563927e+00 1.643087982557689e+00 6.23812e-12 2.06799e-11 2 -2.667106266460850e+00 -2.667106266460814e+00 3.64153e-14 1.60858e-11 3 -5.761565082641523e-01 -5.761565082653309e-01 1.17861e-12 8.54405e-12 ----------------------------------------------------------------------------------------------------- 28 Mo 1 7.690003267760354e-02 7.690003267485548e-02 2.74805e-12 1.41591e-11 2 -8.897179455345483e-02 -8.897179455169281e-02 1.76202e-12 7.98400e-12 3 -1.138335163480326e+00 -1.138335163483549e+00 3.22276e-12 5.08682e-12 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -9.014795401636848e-01 -9.014795401661984e-01 2.51354e-12 5.53013e-12 2 -1.006136130802269e+00 -1.006136130798719e+00 3.55005e-12 2.20821e-11 3 9.690289692776813e-01 9.690289692770885e-01 5.92859e-13 3.94232e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.277748082189365e+00 -1.277748082189408e+00 4.35207e-14 2.45122e-10 * 2 -4.592368361574041e-01 -4.592368361560788e-01 1.32527e-12 1.69762e-11 3 -5.861139000335454e-01 -5.861139000292755e-01 4.26981e-12 5.16019e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -1.915484042982807e-03 -1.915484042107189e-03 8.75618e-13 7.90174e-12 2 -2.093247735783487e+00 -2.093247735786596e+00 3.10907e-12 6.66267e-12 3 -8.862927047212779e-01 -8.862927047226429e-01 1.36502e-12 5.77427e-12 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -1.149055639754103e+00 -1.149055639754849e+00 7.46736e-13 8.82627e-13 2 -3.826457046133604e-01 -3.826457046131208e-01 2.39697e-13 7.32589e-11 * 3 -6.145308520290390e-01 -6.145308520272137e-01 1.82532e-12 9.04676e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 7.49106e-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 = Nb | a0 = 4.191079139709473 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 1.948661561244196e+00 1.948661561242888e+00 1.30762e-12 5.57043e-12 2 1.927620806014226e+00 1.927620806014956e+00 7.30527e-13 4.55171e-11 * 3 2.228171389343608e+00 2.228171389343102e+00 5.06262e-13 8.67040e-12 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -2.604591396028571e+00 -2.604591396025341e+00 3.22986e-12 1.60671e-11 2 1.252256229580932e+00 1.252256229583673e+00 2.74070e-12 1.77218e-11 3 9.429347507067253e-01 9.429347507110555e-01 4.33020e-12 7.03548e-12 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -2.914259355473475e+00 -2.914259355473684e+00 2.09166e-13 1.02687e-11 2 8.196928306235775e-01 8.196928306212712e-01 2.30627e-12 5.81513e-12 3 2.092917887398598e+00 2.092917887393337e+00 5.26112e-12 1.69802e-11 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.728726399471069e+00 1.728726399470402e+00 6.66578e-13 6.44751e-12 2 -3.343169848010593e-01 -3.343169847999177e-01 1.14159e-12 2.95247e-12 3 -8.279948874489206e-01 -8.279948874503896e-01 1.46905e-12 4.70579e-12 ----------------------------------------------------------------------------------------------------- 5 Nb 1 7.453202005306288e-01 7.453202005313815e-01 7.52731e-13 1.02687e-11 2 -1.536141411323634e+00 -1.536141411323854e+00 2.19824e-13 1.51077e-11 3 -1.843557246826522e+00 -1.843557246825015e+00 1.50702e-12 1.14806e-11 ----------------------------------------------------------------------------------------------------- 6 Nb 1 1.373532656970271e+00 1.373532656970061e+00 2.10276e-13 4.28946e-12 2 -1.366929753603873e+00 -1.366929753603509e+00 3.64597e-13 1.57747e-11 3 -1.819423662680847e-01 -1.819423662653049e-01 2.77975e-12 1.09000e-11 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -2.289138746155286e-01 -2.289138746162889e-01 7.60281e-13 8.82169e-12 2 1.320753090039768e+00 1.320753090039031e+00 7.37188e-13 8.72369e-12 3 9.340141023396952e-01 9.340141023397206e-01 2.54241e-14 7.59526e-12 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -2.626780330563365e-01 -2.626780330580849e-01 1.74838e-12 4.87504e-12 2 2.366841939197488e+00 2.366841939200492e+00 3.00471e-12 4.91118e-12 3 2.962854102499160e+00 2.962854102501286e+00 2.12586e-12 1.25935e-11 ----------------------------------------------------------------------------------------------------- 9 Nb 1 1.148121386035537e+00 1.148121386036950e+00 1.41287e-12 1.39486e-11 2 -1.393083075413609e+00 -1.393083075416065e+00 2.45604e-12 1.48104e-12 3 5.453888437310642e-01 5.453888437289477e-01 2.11653e-12 1.22918e-11 ----------------------------------------------------------------------------------------------------- 10 Nb 1 1.471813706230495e+00 1.471813706230710e+00 2.14273e-13 1.20428e-11 2 -1.436756637711843e+00 -1.436756637712843e+00 1.00053e-12 1.35973e-11 3 1.345202485661754e+00 1.345202485661920e+00 1.66089e-13 1.37450e-11 ----------------------------------------------------------------------------------------------------- 11 Nb 1 1.191762012469113e+00 1.191762012464653e+00 4.45977e-12 7.28817e-12 2 -2.077084068696672e+00 -2.077084068696517e+00 1.54987e-13 6.71019e-13 3 -2.492585581915635e-01 -2.492585581920791e-01 5.15560e-13 9.61634e-12 ----------------------------------------------------------------------------------------------------- 12 Nb 1 5.278377063704514e-01 5.278377063693512e-01 1.10012e-12 1.57798e-11 2 -5.719173844365006e-01 -5.719173844364128e-01 8.78186e-14 1.05521e-11 3 1.503187988475358e+00 1.503187988475403e+00 4.55191e-14 6.67288e-12 ----------------------------------------------------------------------------------------------------- 13 Nb 1 -3.558321374636383e+00 -3.558321374641857e+00 5.47429e-12 4.73062e-11 * 2 3.475185511960363e+00 3.475185511964272e+00 3.90887e-12 1.21112e-11 3 -1.315335714099562e+00 -1.315335714098574e+00 9.88098e-13 1.55724e-11 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.403795796472852e+00 -1.403795796472503e+00 3.49054e-13 7.13873e-12 2 -1.174148539642043e+00 -1.174148539640243e+00 1.80078e-12 2.06324e-12 3 1.485347418669007e+00 1.485347418669941e+00 9.33920e-13 6.98330e-12 ----------------------------------------------------------------------------------------------------- 15 Nb 1 8.207612357895843e-01 8.207612357961952e-01 6.61093e-12 3.18122e-06 * 2 1.223017666868017e+00 1.223017666867328e+00 6.89448e-13 1.03185e-10 * 3 2.917650143908419e+00 2.917650143910414e+00 1.99485e-12 5.18461e-11 * ----------------------------------------------------------------------------------------------------- 16 Nb 1 -1.931935712340124e-01 -1.931935712314269e-01 2.58554e-12 1.69711e-11 2 -2.254295250206904e+00 -2.254295250205448e+00 1.45572e-12 2.15814e-11 3 -7.152466127860464e-01 -7.152466127867468e-01 7.00440e-13 7.41573e-12 ----------------------------------------------------------------------------------------------------- 17 Nb 1 2.204304528399295e+00 2.204304528399690e+00 3.95239e-13 2.84306e-12 2 1.631020484876735e+00 1.631020484876992e+00 2.56906e-13 6.65534e-12 3 -4.647098352371211e-01 -4.647098352367635e-01 3.57658e-13 7.00534e-12 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -2.695363139115214e+00 -2.695363139114852e+00 3.61933e-13 1.26388e-11 2 -3.828411067569097e-01 -3.828411067549182e-01 1.99146e-12 5.98360e-12 3 -1.776937188661015e+00 -1.776937188662409e+00 1.39422e-12 4.58766e-12 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -3.293997378855675e-01 -3.293997378837590e-01 1.80855e-12 5.16387e-12 2 1.398779792263678e+00 1.398779792264522e+00 8.43992e-13 8.77698e-12 3 -1.111966337952488e+00 -1.111966337952423e+00 6.50591e-14 7.25309e-12 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.464001898907204e+00 1.464001898906770e+00 4.33653e-13 1.21989e-11 2 -5.394750195150353e-01 -5.394750195155623e-01 5.27023e-13 1.12824e-11 3 -1.678014879615914e+00 -1.678014879615928e+00 1.48770e-14 7.83737e-10 * ----------------------------------------------------------------------------------------------------- 21 Nb 1 5.854851320816532e-01 5.854851320779249e-01 3.72835e-12 2.65510e-12 2 -1.822613577453863e+00 -1.822613577454770e+00 9.07718e-13 2.27780e-11 3 3.327519854601818e-02 3.327519854587593e-02 1.42247e-13 1.19138e-12 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -7.991810673841395e-01 -7.991810673855875e-01 1.44795e-12 3.36342e-12 2 6.253469754709372e-01 6.253469754717776e-01 8.40439e-13 6.09990e-12 3 -8.723499149584952e-01 -8.723499149599842e-01 1.48892e-12 4.91729e-12 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -5.978888101236932e-01 -5.978888101250603e-01 1.36713e-12 3.30513e-13 2 5.207802334949805e-01 5.207802334943138e-01 6.66689e-13 9.55269e-12 3 -1.156720100592439e+00 -1.156720100593557e+00 1.11822e-12 6.72595e-12 ----------------------------------------------------------------------------------------------------- 24 Nb 1 -3.968133555537589e-01 -3.968133555521741e-01 1.58479e-12 5.55705e-12 2 1.052396062357252e+00 1.052396062358722e+00 1.46949e-12 1.06202e-11 3 1.003169770197239e+00 1.003169770190190e+00 7.04881e-12 1.11529e-11 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -1.897400115025886e+00 -1.897400115027994e+00 2.10765e-12 1.11944e-11 2 -3.101366132218208e+00 -3.101366132215080e+00 3.12816e-12 6.76881e-12 3 -2.843481306652330e+00 -2.843481306651470e+00 8.60645e-13 1.34954e-11 ----------------------------------------------------------------------------------------------------- 26 Nb 1 3.522891826688076e+00 3.522891826689695e+00 1.61915e-12 6.57212e-11 * 2 2.908060101492850e+00 2.908060101489998e+00 2.85283e-12 7.66232e-12 3 -1.976266882332838e+00 -1.976266882336593e+00 3.75500e-12 5.47917e-12 ----------------------------------------------------------------------------------------------------- 27 Nb 1 7.702805509198472e-01 7.702805509171353e-01 2.71183e-12 5.96234e-12 2 -1.028576769965911e+00 -1.028576769963775e+00 2.13563e-12 1.28086e-11 3 2.536703354063505e+00 2.536703354069692e+00 6.18705e-12 5.84199e-12 ----------------------------------------------------------------------------------------------------- 28 Nb 1 -5.901220151452213e-01 -5.901220151499290e-01 4.70768e-12 6.06619e-11 * 2 6.544343977426611e-01 6.544343977416177e-01 1.04339e-12 7.60504e-11 * 3 1.903073202004752e+00 1.903073202015085e+00 1.03324e-11 1.69777e-07 * ----------------------------------------------------------------------------------------------------- 29 Nb 1 3.476560069115130e+00 3.476560069094341e+00 2.07896e-11 5.24132e-11 * 2 2.089903005662738e+00 2.089903005662543e+00 1.94955e-13 8.31533e-07 * 3 -1.059678507361079e+00 -1.059678507348784e+00 1.22944e-11 1.33789e-11 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -1.162418038976113e+00 -1.162418038976109e+00 3.77476e-15 5.44189e-11 * 2 -1.570004502187210e+00 -1.570004502188336e+00 1.12554e-12 1.16476e-11 3 -8.605025351965041e-01 -8.605025351977255e-01 1.22136e-12 5.63432e-11 * ----------------------------------------------------------------------------------------------------- 31 Nb 1 -2.475962723860480e+00 -2.475962723860264e+00 2.15383e-13 1.11999e-12 2 -8.129009408160968e-01 -8.129009408190376e-01 2.94087e-12 9.47908e-12 3 -1.654913991152503e+00 -1.654913991152337e+00 1.66755e-13 6.83453e-12 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -8.697584666353205e-01 -8.697584666346565e-01 6.64024e-13 1.85054e-11 2 -1.863637972896837e+00 -1.863637972897573e+00 7.36300e-13 1.08022e-11 3 -1.845013772211476e+00 -1.845013772211581e+00 1.04805e-13 5.18577e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 1.52782e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.25307559967041 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 2.018560505196011e+00 2.018560505196505e+00 4.94271e-13 3.65130e-12 2 2.016314221801015e+00 2.016314221801826e+00 8.11351e-13 1.24722e-11 3 2.056179950685237e+00 2.056179950684179e+00 1.05782e-12 5.49027e-12 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -1.749786168203989e+00 -1.749786168202927e+00 1.06182e-12 1.28402e-11 2 -1.178229760302058e+00 -1.178229760301294e+00 7.63389e-13 4.02567e-12 3 1.249809155340210e+00 1.249809155341252e+00 1.04183e-12 4.78106e-12 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -1.777878771867969e+00 -1.777878771867076e+00 8.93507e-13 9.08473e-12 2 3.378363766127096e-01 3.378363766124228e-01 2.86826e-13 3.79174e-12 3 -5.951254100269855e-01 -5.951254100255439e-01 1.44162e-12 2.71727e-12 ----------------------------------------------------------------------------------------------------- 4 Ta 1 1.865659658415509e+00 1.865659658415361e+00 1.48326e-13 4.98646e-12 2 -1.342520761142263e-01 -1.342520761152512e-01 1.02485e-12 2.71808e-12 3 -2.144505650584415e+00 -2.144505650587255e+00 2.83995e-12 4.05187e-12 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -4.296551770986310e-01 -4.296551771015720e-01 2.94104e-12 7.26358e-12 2 1.897168008593557e+00 1.897168008591955e+00 1.60205e-12 5.47473e-12 3 5.291767007751835e-01 5.291767007753337e-01 1.50213e-13 3.87157e-12 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.253139876433033e+00 -1.253139876429810e+00 3.22253e-12 1.47427e-11 2 5.302570230492969e-01 5.302570230497987e-01 5.01821e-13 9.35030e-12 3 5.431362651667948e-01 5.431362651663028e-01 4.92051e-13 2.93776e-12 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.324012763803017e+00 -1.324012763799772e+00 3.24518e-12 1.07390e-11 2 7.117029156829066e-01 7.117029156838470e-01 9.40470e-13 4.83168e-11 3 1.535074128978068e+00 1.535074128976994e+00 1.07425e-12 5.88884e-12 ----------------------------------------------------------------------------------------------------- 8 Ta 1 3.364889295540559e+00 3.364889295538771e+00 1.78835e-12 3.73483e-11 2 2.477548499820743e-01 2.477548499843002e-01 2.22591e-12 3.50184e-12 3 1.048964660852426e+00 1.048964660850905e+00 1.52123e-12 1.74807e-11 ----------------------------------------------------------------------------------------------------- 9 Ta 1 8.591391825327395e-01 8.591391825338547e-01 1.11522e-12 1.40422e-11 2 -3.558168581188372e-01 -3.558168581208199e-01 1.98264e-12 9.71778e-13 3 1.877038312356865e+00 1.877038312356792e+00 7.30527e-14 1.13975e-12 ----------------------------------------------------------------------------------------------------- 10 Ta 1 -6.152254630763833e-01 -6.152254630755831e-01 8.00138e-13 1.20592e-11 2 -1.645299499040199e+00 -1.645299499040267e+00 6.72795e-14 1.05192e-10 * 3 1.122908042900987e+00 1.122908042902010e+00 1.02229e-12 8.36842e-12 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -2.987544288115942e+00 -2.987544288113194e+00 2.74891e-12 1.10503e-11 2 1.311133770728757e+00 1.311133770728698e+00 5.95080e-14 2.88223e-11 3 -2.266106058846095e+00 -2.266106058846851e+00 7.55840e-13 4.42446e-12 ----------------------------------------------------------------------------------------------------- 12 Ta 1 2.773695822174762e+00 2.773695822176020e+00 1.25810e-12 4.59588e-12 2 -2.438492856224680e+00 -2.438492856224582e+00 9.76996e-14 1.09583e-11 3 4.272937489070506e-01 4.272937489136242e-01 6.57358e-12 9.20647e-12 ----------------------------------------------------------------------------------------------------- 13 Ta 1 4.386330277303452e-01 4.386330277289281e-01 1.41709e-12 1.06040e-11 2 1.365886761501006e+00 1.365886761499258e+00 1.74794e-12 1.15636e-11 3 1.791242923035836e+00 1.791242923040663e+00 4.82658e-12 1.23477e-11 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.748323154618207e+00 -1.748323154620244e+00 2.03726e-12 4.87255e-12 2 -1.801137130606505e+00 -1.801137130605498e+00 1.00786e-12 1.48899e-11 3 1.367283219313562e+00 1.367283219314057e+00 4.95382e-13 3.18612e-12 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -5.020150515113768e-01 -5.020150515108223e-01 5.54556e-13 1.82708e-11 2 -3.170039439503428e-01 -3.170039439487499e-01 1.59289e-12 2.77278e-12 3 -5.186119260925572e-01 -5.186119260917026e-01 8.54650e-13 2.88291e-11 ----------------------------------------------------------------------------------------------------- 16 Ta 1 7.182046555407090e-01 7.182046555391327e-01 1.57629e-12 1.64556e-11 2 1.687319618472557e+00 1.687319618476216e+00 3.65930e-12 1.04279e-11 3 -1.185551267447473e+00 -1.185551267447934e+00 4.60965e-13 2.39948e-11 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.391456034828641e+00 1.391456034828556e+00 8.50431e-14 3.33462e-11 2 1.618748909365081e+00 1.618748909367100e+00 2.01972e-12 1.28428e-11 3 1.051326558189825e+00 1.051326558189468e+00 3.57492e-13 1.64524e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.745044180477088e+00 1.745044180477534e+00 4.45644e-13 6.63314e-12 2 -8.821462454646589e-01 -8.821462454645661e-01 9.28146e-14 1.12108e-11 3 1.407221305293531e+00 1.407221305291270e+00 2.26086e-12 2.11835e-11 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -1.299026270940533e+00 -1.299026270938258e+00 2.27462e-12 4.68536e-12 2 5.303918869236575e-01 5.303918869243951e-01 7.37632e-13 1.43043e-11 3 -8.665888935557470e-01 -8.665888935611988e-01 5.45186e-12 2.36512e-11 ----------------------------------------------------------------------------------------------------- 20 Ta 1 7.630818527601609e-01 7.630818527602490e-01 8.80407e-14 9.80549e-13 2 -2.270367003015461e+00 -2.270367003021663e+00 6.20171e-12 3.01377e-11 3 -1.711888493709233e+00 -1.711888493711076e+00 1.84275e-12 2.64810e-12 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -4.952858341598426e-01 -4.952858341616331e-01 1.79057e-12 7.08972e-12 2 1.253517883922718e+00 1.253517883923101e+00 3.83027e-13 4.19398e-12 3 -1.489359770040624e+00 -1.489359770041098e+00 4.73843e-13 9.77041e-12 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -2.571845481453045e+00 -2.571845481451706e+00 1.33937e-12 5.00577e-12 2 1.344663076065223e-01 1.344663076066549e-01 1.32533e-13 1.09610e-11 3 6.854766042529401e-01 6.854766042535688e-01 6.28719e-13 7.58438e-12 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.022670824595174e+00 -1.022670824595740e+00 5.66436e-13 1.41709e-11 2 1.322862974140970e+00 1.322862974141845e+00 8.74856e-13 2.66758e-11 3 -3.996559162819464e-01 -3.996559162826954e-01 7.49012e-13 1.71227e-11 ----------------------------------------------------------------------------------------------------- 24 Ta 1 1.762606618560459e+00 1.762606618564063e+00 3.60467e-12 4.13964e-11 2 1.113757319025756e+00 1.113757319026171e+00 4.15001e-13 1.40632e-11 3 -1.695802186393845e+00 -1.695802186395778e+00 1.93312e-12 2.01106e-12 ----------------------------------------------------------------------------------------------------- 25 Ta 1 6.702584140718967e-01 6.702584140722533e-01 3.56604e-13 2.34192e-11 2 6.752695985208996e-01 6.752695985068896e-01 1.40100e-11 2.55385e-10 * 3 -5.812152846763290e-01 -5.812152846759766e-01 3.52385e-13 8.16824e-12 ----------------------------------------------------------------------------------------------------- 26 Ta 1 1.117064479629120e+00 1.117064479630289e+00 1.16951e-12 1.24705e-11 2 -2.028457324126022e+00 -2.028457324129595e+00 3.57270e-12 5.16076e-12 3 4.282234948926006e-02 4.282234948824096e-02 1.01909e-12 1.08224e-11 ----------------------------------------------------------------------------------------------------- 27 Ta 1 8.397643438286734e-01 8.397643438289266e-01 2.53242e-13 1.06678e-11 2 2.914576475629170e+00 2.914576475629008e+00 1.62093e-13 1.41473e-11 3 -2.323493403241275e+00 -2.323493403240177e+00 1.09779e-12 1.87730e-11 ----------------------------------------------------------------------------------------------------- 28 Ta 1 8.272961549765616e-01 8.272961549775495e-01 9.87876e-13 1.83652e-11 2 -1.265246514579158e+00 -1.265246514579066e+00 9.14824e-14 1.22735e-11 3 -2.035575046767683e-01 -2.035575046782917e-01 1.52345e-12 1.43543e-11 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -7.314738514193693e-01 -7.314738514247076e-01 5.33829e-12 8.39229e-12 2 -3.113550082097866e+00 -3.113550082094903e+00 2.96296e-12 8.56737e-12 3 1.566171670653903e+00 1.566171670651608e+00 2.29572e-12 2.10032e-12 ----------------------------------------------------------------------------------------------------- 30 Ta 1 8.030131198013282e-01 8.030131198072953e-01 5.96712e-12 1.00885e-11 2 -7.723073688205011e-01 -7.723073688201417e-01 3.59379e-13 2.75102e-12 3 -1.100841104628156e+00 -1.100841104630273e+00 2.11742e-12 2.13733e-11 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -4.637320281460839e-01 -4.637320281468817e-01 7.97751e-13 1.19646e-11 2 -1.753736584936866e+00 -1.753736584935973e+00 8.93063e-13 1.70508e-11 3 -1.640471752520193e+00 -1.640471752524628e+00 4.43490e-12 3.24052e-12 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -2.986752340621968e+00 -2.986752340620809e+00 1.15818e-12 5.48628e-12 2 2.870783458387292e-01 2.870783458381526e-01 5.76539e-13 1.27610e-10 * 3 4.216490265299627e-01 4.216490265303710e-01 4.08229e-13 1.13895e-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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.37982e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = W | a0 = 4.010717391967773 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.443816640620001e+00 1.443816640619647e+00 3.54383e-13 8.60645e-13 2 1.289233275213297e+00 1.289233275209626e+00 3.67106e-12 4.83791e-12 3 1.290225193562265e+00 1.290225193561594e+00 6.71241e-13 6.30407e-12 ----------------------------------------------------------------------------------------------------- 2 W 1 -8.146182692150186e-01 -8.146182692180248e-01 3.00626e-12 3.98892e-12 2 5.836385235222363e-01 5.836385235234784e-01 1.24212e-12 3.25759e-11 3 8.457994484714054e-01 8.457994484743608e-01 2.95541e-12 8.33089e-12 ----------------------------------------------------------------------------------------------------- 3 W 1 9.187863249136774e-01 9.187863249135667e-01 1.10689e-13 1.42408e-12 2 1.448571701328446e+00 1.448571701328586e+00 1.39222e-13 9.19287e-12 3 7.711372775433664e-01 7.711372775420209e-01 1.34548e-12 8.20133e-12 ----------------------------------------------------------------------------------------------------- 4 W 1 1.509688417497372e+00 1.509688417499312e+00 1.94045e-12 8.94684e-12 2 5.414582230262559e-01 5.414582230253973e-01 8.58646e-13 6.47515e-12 3 -1.195750416049910e-01 -1.195750416048298e-01 1.61163e-13 7.29332e-12 ----------------------------------------------------------------------------------------------------- 5 W 1 -5.463780790279417e-01 -5.463780790271994e-01 7.42295e-13 2.11076e-11 2 1.149074605607017e+00 1.149074605608042e+00 1.02474e-12 3.37308e-12 3 1.335210966425121e+00 1.335210966423868e+00 1.25278e-12 5.07483e-12 ----------------------------------------------------------------------------------------------------- 6 W 1 3.472835837872659e-01 3.472835837858900e-01 1.37590e-12 4.57134e-13 2 -1.238020848613244e+00 -1.238020848612640e+00 6.04183e-13 1.15341e-11 3 2.536579888948804e-01 2.536579888936573e-01 1.22313e-12 1.01280e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 -1.033473168121110e+00 -1.033473168120257e+00 8.53317e-13 5.20473e-12 2 7.717329197394673e-01 7.717329197430952e-01 3.62788e-12 1.16490e-11 3 9.445595485391182e-01 9.445595485400914e-01 9.73222e-13 6.75840e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 -1.126373188221413e+00 -1.126373188219514e+00 1.89848e-12 1.93279e-11 2 -1.233019366459179e+00 -1.233019366461129e+00 1.95022e-12 2.48581e-11 3 3.149850216614704e+00 3.149850216611774e+00 2.93010e-12 2.42650e-11 ----------------------------------------------------------------------------------------------------- 9 W 1 7.468137729921900e-01 7.468137729932950e-01 1.10500e-12 1.06112e-11 2 -8.911787852481201e-01 -8.911787852463315e-01 1.78857e-12 6.29564e-11 3 1.188136484823247e+00 1.188136484819154e+00 4.09295e-12 1.06912e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 8.310157624675441e-01 8.310157624679626e-01 4.18554e-13 2.13349e-11 2 -6.771104166296139e-01 -6.771104166298534e-01 2.39475e-13 2.19180e-12 3 7.251531658384227e-01 7.251531658379624e-01 4.60298e-13 1.00724e-11 ----------------------------------------------------------------------------------------------------- 11 W 1 -1.902996042381021e-01 -1.902996042389359e-01 8.33833e-13 9.36149e-11 * 2 -5.396364374849960e-01 -5.396364374857292e-01 7.33191e-13 4.65834e-11 3 9.319023818848865e-01 9.319023818843586e-01 5.27911e-13 4.75531e-12 ----------------------------------------------------------------------------------------------------- 12 W 1 1.236280511937331e+00 1.236280511939972e+00 2.64078e-12 2.92617e-11 2 -1.465313045430541e+00 -1.465313045430442e+00 9.90319e-14 1.88281e-11 3 4.342757191952884e-01 4.342757191986181e-01 3.32973e-12 8.10774e-12 ----------------------------------------------------------------------------------------------------- 13 W 1 -2.350843696967979e+00 -2.350843696967089e+00 8.89511e-13 1.09179e-11 2 1.579455512409476e+00 1.579455512409619e+00 1.42775e-13 4.12137e-12 3 -2.049994730505033e+00 -2.049994730504011e+00 1.02229e-12 7.41673e-12 ----------------------------------------------------------------------------------------------------- 14 W 1 -9.520549164822694e-01 -9.520549164826340e-01 3.64597e-13 3.37841e-12 2 -9.696804254896196e-01 -9.696804254886486e-01 9.71001e-13 2.16402e-11 3 9.877649653794630e-01 9.877649653800317e-01 5.68656e-13 5.01610e-12 ----------------------------------------------------------------------------------------------------- 15 W 1 8.025406516484364e-01 8.025406516490532e-01 6.16840e-13 1.41754e-11 2 -1.790707508654359e+00 -1.790707508653390e+00 9.68781e-13 1.08491e-11 3 8.508512212844360e-01 8.508512212829711e-01 1.46494e-12 7.85949e-12 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.316300347906599e+00 -1.316300347911789e+00 5.19029e-12 6.33293e-12 2 7.305467692192550e-01 7.305467692149358e-01 4.31921e-12 6.65252e-11 3 1.173983705736965e+00 1.173983705734810e+00 2.15472e-12 2.79066e-12 ----------------------------------------------------------------------------------------------------- 17 W 1 2.053724428573506e+00 2.053724428574986e+00 1.48015e-12 2.75024e-11 2 1.872401297108970e+00 1.872401297105147e+00 3.82294e-12 3.28042e-11 3 -1.398233251249129e-02 -1.398233250676625e-02 5.72504e-12 1.03841e-11 ----------------------------------------------------------------------------------------------------- 18 W 1 -1.060671519196249e+00 -1.060671519184730e+00 1.15190e-11 5.29410e-11 2 -5.425788694044376e-01 -5.425788694044558e-01 1.82077e-14 1.97055e-11 3 -4.715045609069707e-01 -4.715045609083565e-01 1.38584e-12 1.51826e-11 ----------------------------------------------------------------------------------------------------- 19 W 1 -3.095092182206187e-01 -3.095092182158639e-01 4.75486e-12 1.99789e-11 2 1.021185022193954e+00 1.021185022195451e+00 1.49725e-12 3.80205e-11 3 -6.762967940636617e-01 -6.762967940606325e-01 3.02924e-12 8.13538e-12 ----------------------------------------------------------------------------------------------------- 20 W 1 1.940515401563735e+00 1.940515401563721e+00 1.39888e-14 7.27818e-12 2 2.127282258546737e-01 2.127282258557652e-01 1.09149e-12 2.71989e-11 3 -1.429733877222272e+00 -1.429733877224263e+00 1.99152e-12 1.76912e-11 ----------------------------------------------------------------------------------------------------- 21 W 1 5.386563521777704e-01 5.386563521723433e-01 5.42710e-12 1.54153e-11 2 1.301029784370120e+00 1.301029784373868e+00 3.74745e-12 3.85456e-11 3 -1.735285527866261e+00 -1.735285527869810e+00 3.54894e-12 7.53952e-12 ----------------------------------------------------------------------------------------------------- 22 W 1 -1.624153781700553e+00 -1.624153781700157e+00 3.95906e-13 1.25304e-11 2 2.306803210314719e-01 2.306803210354149e-01 3.94301e-12 8.14063e-12 3 -5.667021981714577e-01 -5.667021981704427e-01 1.01508e-12 1.17628e-12 ----------------------------------------------------------------------------------------------------- 23 W 1 -1.743479418862972e+00 -1.743479418861592e+00 1.37956e-12 3.48255e-12 2 1.376831740934362e+00 1.376831740933747e+00 6.15286e-13 1.29685e-11 3 -1.728183472147529e+00 -1.728183472145165e+00 2.36389e-12 4.08074e-12 ----------------------------------------------------------------------------------------------------- 24 W 1 4.140284524558615e-02 4.140284524398074e-02 1.60541e-12 1.27414e-10 * 2 6.448777841092752e-01 6.448777841122953e-01 3.02014e-12 2.39352e-11 3 -7.358548659431788e-01 -7.358548659464638e-01 3.28493e-12 1.02257e-11 ----------------------------------------------------------------------------------------------------- 25 W 1 1.476676780510521e+00 1.476676780506780e+00 3.74101e-12 8.33620e-11 * 2 -6.281769798519525e-01 -6.281769798515807e-01 3.71814e-13 7.76690e-12 3 -4.236726411042815e-01 -4.236726411021112e-01 2.17026e-12 6.07403e-12 ----------------------------------------------------------------------------------------------------- 26 W 1 -1.166214160961734e+00 -1.166214160962241e+00 5.06928e-13 1.26787e-11 2 -4.735152289787367e-01 -4.735152289785458e-01 1.90903e-13 7.89935e-12 3 -1.668580393025307e+00 -1.668580393025551e+00 2.44471e-13 2.00162e-11 ----------------------------------------------------------------------------------------------------- 27 W 1 -4.160933009658772e-01 -4.160933009587187e-01 7.15844e-12 1.48679e-11 2 -8.787491812287220e-01 -8.787491812280491e-01 6.72906e-13 4.15878e-12 3 -3.864629840339292e-01 -3.864629840446226e-01 1.06934e-11 1.81461e-11 ----------------------------------------------------------------------------------------------------- 28 W 1 1.576380884263318e+00 1.576380884262528e+00 7.90701e-13 2.80873e-11 2 -9.627531487194551e-01 -9.627531487182490e-01 1.20604e-12 2.46065e-11 3 -1.234529860180346e+00 -1.234529860181852e+00 1.50613e-12 1.15250e-11 ----------------------------------------------------------------------------------------------------- 29 W 1 1.823392053414400e+00 1.823392053419676e+00 5.27578e-12 4.24112e-11 2 -8.159938035656725e-01 -8.159938035637029e-01 1.96965e-12 1.19239e-11 3 -1.193395474767262e+00 -1.193395474770258e+00 2.99538e-12 7.75089e-11 * ----------------------------------------------------------------------------------------------------- 30 W 1 -1.356370371797226e+00 -1.356370371800050e+00 2.82396e-12 7.38980e-11 2 -9.573942314306534e-01 -9.573942314296551e-01 9.98313e-13 3.69771e-12 3 1.182185757833487e+00 1.182185757834169e+00 6.82343e-13 1.34237e-11 ----------------------------------------------------------------------------------------------------- 31 W 1 -1.506011825395387e+00 -1.506011825393880e+00 1.50724e-12 1.61584e-11 2 4.033165359619884e-02 4.033165359408669e-02 2.11214e-12 2.86423e-12 3 -1.309174398555029e+00 -1.309174398555053e+00 2.48690e-14 5.67664e-11 ----------------------------------------------------------------------------------------------------- 32 W 1 2.258704556683927e-01 2.258704556675399e-01 8.52818e-13 8.96949e-12 2 -7.299490820751748e-01 -7.299490820749127e-01 2.62124e-13 3.05539e-11 3 -3.217648894170552e-01 -3.217648894173412e-01 2.85938e-13 1.53415e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 4.09448e-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. MIXED STRUCTURE -- Species = Mo Nb Ta W | a0 = 4.1082613272592425 | (Configuration in file "config-MoNbTaW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 1.455065935980514e+00 1.455065935981152e+00 6.38822e-13 2.24509e-12 2 1.065301101703671e+00 1.065301101703584e+00 8.68194e-14 1.38913e-11 3 1.227969334846734e+00 1.227969334850235e+00 3.50031e-12 8.12395e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -1.882881104867591e+00 -1.882881104866333e+00 1.25766e-12 1.99611e-11 2 2.136066688983188e-01 2.136066688972817e-01 1.03711e-12 1.87227e-11 3 -1.460690772906688e+00 -1.460690772911225e+00 4.53659e-12 5.81291e-12 ----------------------------------------------------------------------------------------------------- 3 Mo 1 4.283475535034660e-01 4.283475535031834e-01 2.82663e-13 6.46616e-12 2 1.080868476044133e+00 1.080868476044877e+00 7.43405e-13 6.58162e-12 3 -4.600510308827822e-01 -4.600510308830768e-01 2.94542e-13 1.56322e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.787559727518222e+00 1.787559727516246e+00 1.97664e-12 1.06053e-11 2 1.010829601342327e+00 1.010829601341827e+00 5.00044e-13 4.00298e-11 3 1.326114798920667e+00 1.326114798919598e+00 1.06959e-12 5.60929e-12 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -8.977319989893050e-01 -8.977319989872857e-01 2.01927e-12 2.14960e-11 2 1.135489601339504e+00 1.135489601338950e+00 5.53557e-13 2.31215e-12 3 1.459650797599677e+00 1.459650797596756e+00 2.92100e-12 3.16769e-12 ----------------------------------------------------------------------------------------------------- 6 W 1 -1.706573559681291e+00 -1.706573559681775e+00 4.83835e-13 2.96840e-11 2 1.769240627845384e+00 1.769240627843369e+00 2.01528e-12 3.99814e-12 3 1.164018741173559e+00 1.164018741173549e+00 9.99201e-15 1.03255e-11 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -1.156859553505106e+00 -1.156859553505107e+00 6.66134e-16 3.68261e-12 2 9.075296044366221e-01 9.075296044351454e-01 1.47671e-12 2.88014e-12 3 1.030421046672967e+00 1.030421046672725e+00 2.42251e-13 3.71458e-12 ----------------------------------------------------------------------------------------------------- 8 W 1 2.062898172929599e+00 2.062898172927035e+00 2.56417e-12 1.85536e-11 2 4.952830036535333e-01 4.952830036546240e-01 1.09068e-12 4.56868e-12 3 2.675247925335634e+00 2.675247925333955e+00 1.67999e-12 6.19327e-12 ----------------------------------------------------------------------------------------------------- 9 Ta 1 2.028511670067378e+00 2.028511670068236e+00 8.57536e-13 5.19629e-12 2 -1.137617371655897e+00 -1.137617371654325e+00 1.57208e-12 1.10834e-11 3 3.752971160293980e-01 3.752971160296317e-01 2.33702e-13 2.01226e-11 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -8.435779989619439e-01 -8.435779989603988e-01 1.54510e-12 3.32667e-12 2 -4.178626276816541e-01 -4.178626276845552e-01 2.90107e-12 5.65370e-12 3 1.171993334921538e+00 1.171993334917568e+00 3.96994e-12 8.71681e-12 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -1.676227697069308e+00 -1.676227697069884e+00 5.75984e-13 6.92602e-12 2 -2.166410685392869e+00 -2.166410685393573e+00 7.04325e-13 2.34972e-11 3 1.475032589282453e+00 1.475032589282674e+00 2.21156e-13 2.79554e-12 ----------------------------------------------------------------------------------------------------- 12 Ta 1 2.064841706364810e+00 2.064841706366077e+00 1.26699e-12 1.36637e-11 2 -7.812373198901358e-01 -7.812373198912306e-01 1.09479e-12 1.19323e-11 3 1.090732588410836e+00 1.090732588411302e+00 4.66516e-13 1.31544e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.607809605896922e+00 1.607809605895657e+00 1.26477e-12 7.66454e-12 2 -8.412016060024692e-01 -8.412016060006668e-01 1.80234e-12 3.21035e-11 3 8.840744686502362e-01 8.840744686473350e-01 2.90123e-12 1.77640e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.522167430733146e+00 -1.522167430734332e+00 1.18594e-12 1.48153e-11 2 -1.336146967640313e+00 -1.336146967637356e+00 2.95719e-12 3.45701e-12 3 1.482874955629834e+00 1.482874955628668e+00 1.16618e-12 7.09929e-10 * ----------------------------------------------------------------------------------------------------- 15 W 1 4.325968023533541e-01 4.325968023490420e-01 4.31211e-12 4.64316e-11 2 -1.006893564684241e+00 -1.006893564687052e+00 2.81064e-12 3.16545e-11 3 -1.510991571585562e+00 -1.510991571580600e+00 4.96181e-12 1.11671e-11 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.396221218874705e+00 -1.396221218875890e+00 1.18483e-12 2.20668e-12 2 9.508569044475718e-01 9.508569044481063e-01 5.34572e-13 4.10192e-11 3 -1.855885172920887e+00 -1.855885172922456e+00 1.56963e-12 2.41969e-11 ----------------------------------------------------------------------------------------------------- 17 W 1 1.174449871580786e+00 1.174449871580159e+00 6.26832e-13 9.37961e-12 2 1.337301978553330e+00 1.337301978553801e+00 4.71401e-13 9.20908e-12 3 -2.525008628556490e-01 -2.525008628578718e-01 2.22272e-12 9.67515e-12 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -6.210010187756907e-01 -6.210010187745348e-01 1.15585e-12 2.22701e-11 2 -1.955235817569415e-01 -1.955235817553591e-01 1.58243e-12 4.62805e-12 3 -4.142700756780285e+00 -4.142700756780499e+00 2.14051e-13 4.76241e-12 ----------------------------------------------------------------------------------------------------- 19 Nb 1 1.675261659714222e-01 1.675261659694802e-01 1.94197e-12 8.35015e-12 2 1.249461379647379e+00 1.249461379654036e+00 6.65712e-12 2.02669e-11 3 -1.161261656516398e+00 -1.161261656514541e+00 1.85674e-12 3.89000e-12 ----------------------------------------------------------------------------------------------------- 20 W 1 -1.764435811015873e+00 -1.764435811015566e+00 3.07310e-13 7.77606e-10 * 2 -3.599194425044552e+00 -3.599194425043468e+00 1.08447e-12 1.36895e-11 3 1.605869854151500e+00 1.605869854149194e+00 2.30571e-12 7.95941e-12 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -2.797250776116735e-01 -2.797250776132801e-01 1.60666e-12 2.93575e-11 2 -2.359449391438574e+00 -2.359449391440880e+00 2.30616e-12 1.59011e-11 3 -1.269039007415227e+00 -1.269039007417855e+00 2.62834e-12 2.08140e-11 ----------------------------------------------------------------------------------------------------- 22 Nb 1 1.329425799574237e+00 1.329425799579297e+00 5.06017e-12 1.30302e-11 2 -1.538824127958478e+00 -1.538824127963126e+00 4.64806e-12 3.37634e-11 3 -1.413709541484593e+00 -1.413709541484736e+00 1.42775e-13 1.78448e-11 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -5.526559499710442e-01 -5.526559499716281e-01 5.83977e-13 4.58544e-12 2 7.678079969397954e-01 7.678079969407918e-01 9.96425e-13 1.09774e-11 3 -7.670482681863885e-01 -7.670482681872045e-01 8.16014e-13 1.67333e-12 ----------------------------------------------------------------------------------------------------- 24 Mo 1 6.276795232434481e-01 6.276795232423316e-01 1.11655e-12 2.57719e-11 2 -3.219789290217866e-01 -3.219789290195368e-01 2.24981e-12 4.13948e-11 3 2.083516555521473e+00 2.083516555520474e+00 9.99645e-13 1.16726e-10 * ----------------------------------------------------------------------------------------------------- 25 Ta 1 -2.192167645513158e+00 -2.192167645512877e+00 2.80664e-13 2.58287e-11 2 3.089832318993074e+00 3.089832318992964e+00 1.09690e-13 8.75167e-12 3 -4.753174393996715e+00 -4.753174393996544e+00 1.70530e-13 6.04290e-11 ----------------------------------------------------------------------------------------------------- 26 W 1 -3.565291035861679e-01 -3.565291035849594e-01 1.20842e-12 1.98969e-11 2 -1.020300751090558e+00 -1.020300751087558e+00 2.99938e-12 1.74443e-11 3 -9.302855047827306e-01 -9.302855047799977e-01 2.73292e-12 2.60016e-11 ----------------------------------------------------------------------------------------------------- 27 Nb 1 3.384856789840001e+00 3.384856789840512e+00 5.10703e-13 2.35159e-11 2 3.456715988518477e+00 3.456715988517757e+00 7.20757e-13 8.04778e-12 3 2.260494401118680e+00 2.260494401118443e+00 2.37588e-13 4.85501e-11 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.326168010919519e+00 1.326168010924130e+00 4.61120e-12 8.97504e-12 2 -1.611786135916511e+00 -1.611786135916804e+00 2.92655e-13 1.75864e-11 3 -1.176050204499511e+00 -1.176050204496995e+00 2.51599e-12 5.52647e-12 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -6.153190855642925e+00 -6.153190855647902e+00 4.97735e-12 2.86811e-11 2 -2.034706714865524e+00 -2.034706714872589e+00 7.06546e-12 2.38676e-11 3 -4.566777753931783e+00 -4.566777753945967e+00 1.41842e-11 1.50537e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 1.043476270654656e+00 1.043476270653813e+00 8.42437e-13 8.32956e-12 2 -1.664821390698485e-02 -1.664821390571599e-02 1.26886e-12 2.25204e-11 3 2.938400357200256e-01 2.938400357203856e-01 3.59990e-13 6.87506e-12 ----------------------------------------------------------------------------------------------------- 31 Ta 1 4.802951888307031e+00 4.802951888307985e+00 9.53904e-13 7.77689e-12 2 -8.513452626380438e-01 -8.513452626396067e-01 1.56297e-12 1.13325e-10 * 3 2.293954883486442e+00 2.293954883484688e+00 1.75371e-12 1.34768e-11 ----------------------------------------------------------------------------------------------------- 32 W 1 -2.722219469906435e+00 -2.722219469905415e+00 1.02007e-12 1.08815e-11 2 2.707002424222412e+00 2.707002424219186e+00 3.22586e-12 9.27436e-12 3 1.819063071273544e+00 1.819063071279802e+00 6.25877e-12 4.46634e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 7.62158e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.49106e-10 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 7.49106e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.